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this.props.children?r.Children.map(this.props.children,(function(n,i){var a=i===t.state.selectedItem,s=i===t.state.previousItem,l=a&&t.state.selectedStyle||s&&t.state.prevStyle||t.state.slideStyle||{};t.props.centerMode&&"horizontal"===t.props.axis&&(l=v(v({},l),{},{minWidth:t.props.centerSlidePercentage+"%"})),t.state.swiping&&t.state.swipeMovementStarted&&(l=v(v({},l),{},{pointerEvents:"none"}));var c={ref:function(e){return t.setItemsRef(e,i)},key:"itemKey"+i+(e?"clone":""),className:o.default.ITEM(!0,i===t.state.selectedItem,i===t.state.previousItem),onClick:t.handleClickItem.bind(t,i,n),style:l};return r.default.createElement("li",c,t.props.renderItem(n,{isSelected:i===t.state.selectedItem,isPrevious:i===t.state.previousItem}))})):[]}},{key:"renderControls",value:function(){var e=this,t=this.props,n=t.showIndicators,i=t.labels,o=t.renderIndicator,a=t.children;return n?r.default.createElement("ul",{className:"control-dots"},r.Children.map(a,(function(t,n){return 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o=t.list.querySelectorAll(".slick-current");o[0]&&o[0].focus()}})),C(k(t),"clickHandler",(function(e){!1===t.clickable&&(e.stopPropagation(),e.preventDefault()),t.clickable=!0})),C(k(t),"keyHandler",(function(e){var n=(0,s.keyHandler)(e,t.props.accessibility,t.props.rtl);""!==n&&t.changeSlide({message:n})})),C(k(t),"selectHandler",(function(e){t.changeSlide(e)})),C(k(t),"disableBodyScroll",(function(){window.ontouchmove=function(e){(e=e||window.event).preventDefault&&e.preventDefault(),e.returnValue=!1}})),C(k(t),"enableBodyScroll",(function(){window.ontouchmove=null})),C(k(t),"swipeStart",(function(e){t.props.verticalSwiping&&t.disableBodyScroll();var n=(0,s.swipeStart)(e,t.props.swipe,t.props.draggable);""!==n&&t.setState(n)})),C(k(t),"swipeMove",(function(e){var n=(0,s.swipeMove)(e,g(g(g({},t.props),t.state),{},{trackRef:t.track,listRef:t.list,slideIndex:t.state.currentSlide}));n&&(n.swiping&&(t.clickable=!1),t.setState(n))})),C(k(t),"swipeEnd",(function(e){var n=(0,s.swipeEnd)(e,g(g(g({},t.props),t.state),{},{trackRef:t.track,listRef:t.list,slideIndex:t.state.currentSlide}));if(n){var r=n.triggerSlideHandler;delete n.triggerSlideHandler,t.setState(n),void 0!==r&&(t.slideHandler(r),t.props.verticalSwiping&&t.enableBodyScroll())}})),C(k(t),"touchEnd",(function(e){t.swipeEnd(e),t.clickable=!0})),C(k(t),"slickPrev",(function(){t.callbackTimers.push(setTimeout((function(){return t.changeSlide({message:"previous"})}),0))})),C(k(t),"slickNext",(function(){t.callbackTimers.push(setTimeout((function(){return t.changeSlide({message:"next"})}),0))})),C(k(t),"slickGoTo",(function(e){var n=arguments.length>1&&void 0!==arguments[1]&&arguments[1];if(e=Number(e),isNaN(e))return"";t.callbackTimers.push(setTimeout((function(){return t.changeSlide({message:"index",index:e,currentSlide:t.state.currentSlide},n)}),0))})),C(k(t),"play",(function(){var 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e,n,i,o=(0,a.default)("slick-slider",t.props.className,{"slick-vertical":t.props.vertical,"slick-initialized":!0}),d=g(g({},t.props),t.state),h=(0,s.extractObject)(d,["fade","cssEase","speed","infinite","centerMode","focusOnSelect","currentSlide","lazyLoad","lazyLoadedList","rtl","slideWidth","slideHeight","listHeight","vertical","slidesToShow","slidesToScroll","slideCount","trackStyle","variableWidth","unslick","centerPadding","targetSlide","useCSS"]),f=t.props.pauseOnHover;if(h=g(g({},h),{},{onMouseEnter:f?t.onTrackOver:null,onMouseLeave:f?t.onTrackLeave:null,onMouseOver:f?t.onTrackOver:null,focusOnSelect:t.props.focusOnSelect&&t.clickable?t.selectHandler:null}),!0===t.props.dots&&t.state.slideCount>=t.props.slidesToShow){var 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Mo().wrap((function(e){for(;;)switch(e.prev=e.next){case 0:return e.next=2,this._canUseIndexedDBPromise;case 2:if(e.sent){e.next=7;break}return e.abrupt("return");case 7:return e.next=9,this.read();case 9:return r=e.sent,e.abrupt("return",cc(this.app,{lastSentHeartbeatDate:null!==(n=t.lastSentHeartbeatDate)&&void 0!==n?n:r.lastSentHeartbeatDate,heartbeats:[].concat(tt(r.heartbeats),tt(t.heartbeats))}));case 11:case"end":return e.stop()}}),e,this)})));return function(t){return e.apply(this,arguments)}}()}]),e}();function gc(e){return Ts(JSON.stringify({version:2,heartbeats:e})).length}mc="",Yl(new ll("platform-logger",(function(e){return new Hl(e)}),"PRIVATE")),Yl(new ll("heartbeat",(function(e){return new hc(e)}),"PRIVATE")),tc(Fl,Ul,mc),tc(Fl,Ul,"esm2017"),tc("fire-js","");tc("firebase","9.23.0","app");var yc,bc,wc=function(e,t){return t.some((function(t){return e instanceof t}))};var kc=new WeakMap,Sc=new WeakMap,Cc=new WeakMap,_c=new WeakMap,xc=new WeakMap;var Tc={get:function(e,t,n){if(e instanceof IDBTransaction){if("done"===t)return Sc.get(e);if("objectStoreNames"===t)return e.objectStoreNames||Cc.get(e);if("store"===t)return n.objectStoreNames[1]?void 0:n.objectStore(n.objectStoreNames[0])}return Ec(e[t])},set:function(e,t,n){return e[t]=n,!0},has:function(e,t){return e instanceof IDBTransaction&&("done"===t||"store"===t)||t in e}};function Pc(e){return e!==IDBDatabase.prototype.transaction||"objectStoreNames"in IDBTransaction.prototype?(bc||(bc=[IDBCursor.prototype.advance,IDBCursor.prototype.continue,IDBCursor.prototype.continuePrimaryKey])).includes(e)?function(){for(var t=arguments.length,n=new Array(t),r=0;r<t;r++)n[r]=arguments[r];return e.apply(Mc(this),n),Ec(kc.get(this))}:function(){for(var t=arguments.length,n=new Array(t),r=0;r<t;r++)n[r]=arguments[r];return Ec(e.apply(Mc(this),n))}:function(t){for(var n=arguments.length,r=new Array(n>1?n-1:0),i=1;i<n;i++)r[i-1]=arguments[i];var o=e.call.apply(e,[Mc(this),t].concat(r));return 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IDBCursor&&kc.set(t,e)})).catch((function(){})),xc.set(t,e),t}(e);if(_c.has(e))return _c.get(e);var t=Ac(e);return t!==e&&(_c.set(e,t),xc.set(t,e)),t}var Mc=function(e){return xc.get(e)};var Ic,Oc=["get","getKey","getAll","getAllKeys","count"],Rc=["put","add","delete","clear"],Nc=new Map;function jc(e,t){if(e instanceof IDBDatabase&&!(t in e)&&"string"===typeof t){if(Nc.get(t))return Nc.get(t);var n=t.replace(/FromIndex$/,""),r=t!==n,i=Rc.includes(n);if(n in(r?IDBIndex:IDBObjectStore).prototype&&(i||Oc.includes(n))){var o=function(){var e=Oo(Mo().mark((function e(t){var o,a,s,l,c,u,d=arguments;return Mo().wrap((function(e){for(;;)switch(e.prev=e.next){case 0:for(a=this.transaction(t,i?"readwrite":"readonly"),s=a.store,l=d.length,c=new Array(l>1?l-1:0),u=1;u<l;u++)c[u-1]=d[u];return r&&(s=s.index(c.shift())),e.next=6,Promise.all([(o=s)[n].apply(o,c),i&&a.done]);case 6:return e.abrupt("return",e.sent[0]);case 7:case"end":return e.stop()}}),e,this)})));return function(t){return 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';"credential"in this.firebaseOptions_?e+='Make sure the "credential" property provided to initializeApp() is authorized to access the specified "databaseURL" and is from the correct project.':"serviceAccount"in this.firebaseOptions_?e+='Make sure the "serviceAccount" property provided to initializeApp() is authorized to access the specified "databaseURL" and is from the correct project.':e+='Make sure the "apiKey" and "databaseURL" properties provided to initializeApp() match the values provided for your app at https://console.firebase.google.com/.',bh(e)}}]),e}(),Dh=function(){function e(t){ut(this,e),this.accessToken=t}return ht(e,[{key:"getToken",value:function(e){return Promise.resolve({accessToken:this.accessToken})}},{key:"addTokenChangeListener",value:function(e){e(this.accessToken)}},{key:"removeTokenChangeListener",value:function(e){}},{key:"notifyForInvalidToken",value:function(){}}]),e}();Dh.OWNER="owner";var Lh="5",zh=/(console\.firebase|firebase-console-\w+\.corp|firebase\.corp)\.google\.com/,Bh="ac",Hh="websocket",Fh="long_polling",Uh=function(){function e(t,n,r,i){var o=arguments.length>4&&void 0!==arguments[4]&&arguments[4],a=arguments.length>5&&void 0!==arguments[5]?arguments[5]:"",s=arguments.length>6&&void 0!==arguments[6]&&arguments[6],l=arguments.length>7&&void 0!==arguments[7]&&arguments[7];ut(this,e),this.secure=n,this.namespace=r,this.webSocketOnly=i,this.nodeAdmin=o,this.persistenceKey=a,this.includeNamespaceInQueryParams=s,this.isUsingEmulator=l,this._host=t.toLowerCase(),this._domain=this._host.substr(this._host.indexOf(".")+1),this.internalHost=ah.get("host:"+t)||this._host}return ht(e,[{key:"isCacheableHost",value:function(){return"s-"===this.internalHost.substr(0,2)}},{key:"isCustomHost",value:function(){return"firebaseio.com"!==this._domain&&"firebaseio-demo.com"!==this._domain}},{key:"host",get:function(){return this._host},set:function(e){e!==this.internalHost&&(this.internalHost=e,this.isCacheableHost()&&ah.set("host:"+this._host,this.internalHost))}},{key:"toString",value:function(){var e=this.toURLString();return this.persistenceKey&&(e+="<"+this.persistenceKey+">"),e}},{key:"toURLString",value:function(){var e=this.secure?"https://":"http://",t=this.includeNamespaceInQueryParams?"?ns=".concat(this.namespace):"";return"".concat(e).concat(this.host,"/").concat(t)}}]),e}();function Wh(e,t,n){var r;if(ws("string"===typeof t,"typeof type must == string"),ws("object"===typeof n,"typeof params must == object"),t===Hh)r=(e.secure?"wss://":"ws://")+e.internalHost+"/.ws?";else{if(t!==Fh)throw new Error("Unknown connection type: "+t);r=(e.secure?"https://":"http://")+e.internalHost+"/.lp?"}(function(e){return e.host!==e.internalHost||e.isCustomHost()||e.includeNamespaceInQueryParams})(e)&&(n.ns=e.namespace);var i=[];return Ah(n,(function(e,t){i.push(e+"="+t)})),r+i.join("&")}var qh=function(){function e(){ut(this,e),this.counters_={}}return ht(e,[{key:"incrementCounter",value:function(e){var t=arguments.length>1&&void 0!==arguments[1]?arguments[1]:1;Gs(this.counters_,e)||(this.counters_[e]=0),this.counters_[e]+=t}},{key:"get",value:function(){return As(this.counters_)}}]),e}(),Vh={},Jh={};function Gh(e){var t=e.toString();return Vh[t]||(Vh[t]=new qh),Vh[t]}var Kh=function(){function e(t){ut(this,e),this.onMessage_=t,this.pendingResponses=[],this.currentResponseNum=0,this.closeAfterResponse=-1,this.onClose=null}return ht(e,[{key:"closeAfter",value:function(e,t){this.closeAfterResponse=e,this.onClose=t,this.closeAfterResponse<this.currentResponseNum&&(this.onClose(),this.onClose=null)}},{key:"handleResponse",value:function(e,t){var n=this;this.pendingResponses[e]=t;for(var r=function(){var e=n.pendingResponses[n.currentResponseNum];delete n.pendingResponses[n.currentResponseNum];for(var t=function(t){e[t]&&Oh((function(){n.onMessage_(e[t])}))},r=0;r<e.length;++r)t(r);if(n.currentResponseNum===n.closeAfterResponse)return n.onClose&&(n.onClose(),n.onClose=null),1;n.currentResponseNum++};this.pendingResponses[this.currentResponseNum]&&!r(););}}]),e}(),Yh="start",Qh=function(){function e(t,n,r,i,o,a,s){var l=this;ut(this,e),this.connId=t,this.repoInfo=n,this.applicationId=r,this.appCheckToken=i,this.authToken=o,this.transportSessionId=a,this.lastSessionId=s,this.bytesSent=0,this.bytesReceived=0,this.everConnected_=!1,this.log_=vh(t),this.stats_=Gh(n),this.urlFn=function(e){return l.appCheckToken&&(e[Bh]=l.appCheckToken),Wh(n,Fh,e)}}return ht(e,[{key:"open",value:function(e,t){var n=this;this.curSegmentNum=0,this.onDisconnect_=t,this.myPacketOrderer=new Kh(e),this.isClosed_=!1,this.connectTimeoutTimer_=setTimeout((function(){n.log_("Timed out trying to connect."),n.onClosed_(),n.connectTimeoutTimer_=null}),Math.floor(3e4)),function(e){if(zs()||"complete"===document.readyState)e();else{var t=!1,n=function n(){document.body?t||(t=!0,e()):setTimeout(n,Math.floor(10))};document.addEventListener?(document.addEventListener("DOMContentLoaded",n,!1),window.addEventListener("load",n,!1)):document.attachEvent&&(document.attachEvent("onreadystatechange",(function(){"complete"===document.readyState&&n()})),window.attachEvent("onload",n))}}((function(){if(!n.isClosed_){n.scriptTagHolder=new Xh((function(){for(var e=arguments.length,t=new Array(e),r=0;r<e;r++)t[r]=arguments[r];var i=t[0],o=t[1],a=t[2];t[3],t[4];if(n.incrementIncomingBytes_(t),n.scriptTagHolder)if(n.connectTimeoutTimer_&&(clearTimeout(n.connectTimeoutTimer_),n.connectTimeoutTimer_=null),n.everConnected_=!0,i===Yh)n.id=o,n.password=a;else{if("close"!==i)throw new Error("Unrecognized command received: "+i);o?(n.scriptTagHolder.sendNewPolls=!1,n.myPacketOrderer.closeAfter(o,(function(){n.onClosed_()}))):n.onClosed_()}}),(function(){for(var e=arguments.length,t=new Array(e),r=0;r<e;r++)t[r]=arguments[r];var i=t[0],o=t[1];n.incrementIncomingBytes_(t),n.myPacketOrderer.handleResponse(i,o)}),(function(){n.onClosed_()}),n.urlFn);var e={};e[Yh]="t",e.ser=Math.floor(1e8*Math.random()),n.scriptTagHolder.uniqueCallbackIdentifier&&(e.cb=n.scriptTagHolder.uniqueCallbackIdentifier),e.v=Lh,n.transportSessionId&&(e.s=n.transportSessionId),n.lastSessionId&&(e.ls=n.lastSessionId),n.applicationId&&(e.p=n.applicationId),n.appCheckToken&&(e[Bh]=n.appCheckToken),"undefined"!==typeof location&&location.hostname&&zh.test(location.hostname)&&(e.r="f");var t=n.urlFn(e);n.log_("Connecting via long-poll to "+t),n.scriptTagHolder.addTag(t,(function(){}))}}))}},{key:"start",value:function(){this.scriptTagHolder.startLongPoll(this.id,this.password),this.addDisconnectPingFrame(this.id,this.password)}},{key:"markConnectionHealthy",value:function(){}},{key:"shutdown_",value:function(){this.isClosed_=!0,this.scriptTagHolder&&(this.scriptTagHolder.close(),this.scriptTagHolder=null),this.myDisconnFrame&&(document.body.removeChild(this.myDisconnFrame),this.myDisconnFrame=null),this.connectTimeoutTimer_&&(clearTimeout(this.connectTimeoutTimer_),this.connectTimeoutTimer_=null)}},{key:"onClosed_",value:function(){this.isClosed_||(this.log_("Longpoll is closing itself"),this.shutdown_(),this.onDisconnect_&&(this.onDisconnect_(this.everConnected_),this.onDisconnect_=null))}},{key:"close",value:function(){this.isClosed_||(this.log_("Longpoll is being closed."),this.shutdown_())}},{key:"send",value:function(e){var t=Vs(e);this.bytesSent+=t.length,this.stats_.incrementCounter("bytes_sent",t.length);for(var n=xs(t),r=Ph(n,1840),i=0;i<r.length;i++)this.scriptTagHolder.enqueueSegment(this.curSegmentNum,r.length,r[i]),this.curSegmentNum++}},{key:"addDisconnectPingFrame",value:function(e,t){if(!zs()){this.myDisconnFrame=document.createElement("iframe");var n={dframe:"t"};n.id=e,n.pw=t,this.myDisconnFrame.src=this.urlFn(n),this.myDisconnFrame.style.display="none",document.body.appendChild(this.myDisconnFrame)}}},{key:"incrementIncomingBytes_",value:function(e){var t=Vs(e).length;this.bytesReceived+=t,this.stats_.incrementCounter("bytes_received",t)}}],[{key:"forceAllow",value:function(){e.forceAllow_=!0}},{key:"forceDisallow",value:function(){e.forceDisallow_=!0}},{key:"isAvailable",value:function(){return!zs()&&(!!e.forceAllow_||!e.forceDisallow_&&"undefined"!==typeof document&&null!=document.createElement&&!("object"===typeof window&&window.chrome&&window.chrome.extension&&!/^chrome/.test(window.location.href))&&!("object"===typeof Windows&&"object"===typeof Windows.UI))}}]),e}(),Xh=function(){function e(t,n,r,i){if(ut(this,e),this.onDisconnect=r,this.urlFn=i,this.outstandingRequests=new Set,this.pendingSegs=[],this.currentSerial=Math.floor(1e8*Math.random()),this.sendNewPolls=!0,zs())this.commandCB=t,this.onMessageCB=n;else{this.uniqueCallbackIdentifier=ch(),window["pLPCommand"+this.uniqueCallbackIdentifier]=t,window["pRTLPCB"+this.uniqueCallbackIdentifier]=n,this.myIFrame=e.createIFrame_();var o="";if(this.myIFrame.src&&"javascript:"===this.myIFrame.src.substr(0,11))o='<script>document.domain="'+document.domain+'";<\/script>';var a="<html><body>"+o+"</body></html>";try{this.myIFrame.doc.open(),this.myIFrame.doc.write(a),this.myIFrame.doc.close()}catch(gw){mh("frame writing exception"),gw.stack&&mh(gw.stack),mh(gw)}}}return ht(e,[{key:"close",value:function(){var e=this;this.alive=!1,this.myIFrame&&(this.myIFrame.doc.body.textContent="",setTimeout((function(){null!==e.myIFrame&&(document.body.removeChild(e.myIFrame),e.myIFrame=null)}),Math.floor(0)));var t=this.onDisconnect;t&&(this.onDisconnect=null,t())}},{key:"startLongPoll",value:function(e,t){for(this.myID=e,this.myPW=t,this.alive=!0;this.newRequest_(););}},{key:"newRequest_",value:function(){if(this.alive&&this.sendNewPolls&&this.outstandingRequests.size<(this.pendingSegs.length>0?2:1)){this.currentSerial++;var e={};e.id=this.myID,e.pw=this.myPW,e.ser=this.currentSerial;for(var t=this.urlFn(e),n="",r=0;this.pendingSegs.length>0;){if(!(this.pendingSegs[0].d.length+30+n.length<=1870))break;var i=this.pendingSegs.shift();n=n+"&seg"+r+"="+i.seg+"&ts"+r+"="+i.ts+"&d"+r+"="+i.d,r++}return t+=n,this.addLongPollTag_(t,this.currentSerial),!0}return!1}},{key:"enqueueSegment",value:function(e,t,n){this.pendingSegs.push({seg:e,ts:t,d:n}),this.alive&&this.newRequest_()}},{key:"addLongPollTag_",value:function(e,t){var n=this;this.outstandingRequests.add(t);var r=function(){n.outstandingRequests.delete(t),n.newRequest_()},i=setTimeout(r,Math.floor(25e3));this.addTag(e,(function(){clearTimeout(i),r()}))}},{key:"addTag",value:function(e,t){var n=this;zs()?this.doNodeLongPoll(e,t):setTimeout((function(){try{if(!n.sendNewPolls)return;var r=n.myIFrame.doc.createElement("script");r.type="text/javascript",r.async=!0,r.src=e,r.onload=r.onreadystatechange=function(){var e=r.readyState;e&&"loaded"!==e&&"complete"!==e||(r.onload=r.onreadystatechange=null,r.parentNode&&r.parentNode.removeChild(r),t())},r.onerror=function(){mh("Long-poll script failed to load: "+e),n.sendNewPolls=!1,n.close()},n.myIFrame.doc.body.appendChild(r)}catch(gw){}}),Math.floor(1))}}],[{key:"createIFrame_",value:function(){var e=document.createElement("iframe");if(e.style.display="none",!document.body)throw"Document body has not initialized. Wait to initialize Firebase until after the document is ready.";document.body.appendChild(e);try{e.contentWindow.document||mh("No IE domain setting required")}catch(gw){var t=document.domain;e.src="javascript:void((function(){document.open();document.domain='"+t+"';document.close();})())"}return e.contentDocument?e.doc=e.contentDocument:e.contentWindow?e.doc=e.contentWindow.document:e.document&&(e.doc=e.document),e}}]),e}(),$h=null;"undefined"!==typeof MozWebSocket?$h=MozWebSocket:"undefined"!==typeof WebSocket&&($h=WebSocket);var Zh=function(){function e(t,n,r,i,o,a,s){ut(this,e),this.connId=t,this.applicationId=r,this.appCheckToken=i,this.authToken=o,this.keepaliveTimer=null,this.frames=null,this.totalFrames=0,this.bytesSent=0,this.bytesReceived=0,this.log_=vh(this.connId),this.stats_=Gh(n),this.connURL=e.connectionURL_(n,a,s,i,r),this.nodeAdmin=n.nodeAdmin}return ht(e,[{key:"open",value:function(e,t){var n=this;this.onDisconnect=t,this.onMessage=e,this.log_("Websocket connecting to "+this.connURL),this.everConnected_=!1,ah.set("previous_websocket_failure",!0);try{var r;if(zs()){var i=this.nodeAdmin?"AdminNode":"Node";r={headers:{"User-Agent":"Firebase/".concat(Lh,"/").concat(nh,"/").concat(process.platform,"/").concat(i),"X-Firebase-GMPID":this.applicationId||""}},this.authToken&&(r.headers.Authorization="Bearer ".concat(this.authToken)),this.appCheckToken&&(r.headers["X-Firebase-AppCheck"]=this.appCheckToken);var o={NODE_ENV:"production",PUBLIC_URL:"",WDS_SOCKET_HOST:void 0,WDS_SOCKET_PATH:void 0,WDS_SOCKET_PORT:void 0,FAST_REFRESH:!0},a=0===this.connURL.indexOf("wss://")?o.HTTPS_PROXY||o.https_proxy:o.HTTP_PROXY||o.http_proxy;a&&(r.proxy={origin:a})}this.mySock=new $h(this.connURL,[],r)}catch(gw){this.log_("Error instantiating WebSocket.");var s=gw.message||gw.data;return s&&this.log_(s),void this.onClosed_()}this.mySock.onopen=function(){n.log_("Websocket connected."),n.everConnected_=!0},this.mySock.onclose=function(){n.log_("Websocket connection was disconnected."),n.mySock=null,n.onClosed_()},this.mySock.onmessage=function(e){n.handleIncomingFrame(e)},this.mySock.onerror=function(e){n.log_("WebSocket error. Closing connection.");var t=e.message||e.data;t&&n.log_(t),n.onClosed_()}}},{key:"start",value:function(){}},{key:"markConnectionHealthy",value:function(){ah.remove("previous_websocket_failure")}},{key:"appendFrame_",value:function(e){if(this.frames.push(e),this.frames.length===this.totalFrames){var t=this.frames.join("");this.frames=null;var n=qs(t);this.onMessage(n)}}},{key:"handleNewFrameCount_",value:function(e){this.totalFrames=e,this.frames=[]}},{key:"extractFrameCount_",value:function(e){if(ws(null===this.frames,"We already have a frame buffer"),e.length<=6){var t=Number(e);if(!isNaN(t))return this.handleNewFrameCount_(t),null}return this.handleNewFrameCount_(1),e}},{key:"handleIncomingFrame",value:function(e){if(null!==this.mySock){var t=e.data;if(this.bytesReceived+=t.length,this.stats_.incrementCounter("bytes_received",t.length),this.resetKeepAlive(),null!==this.frames)this.appendFrame_(t);else{var n=this.extractFrameCount_(t);null!==n&&this.appendFrame_(n)}}}},{key:"send",value:function(e){this.resetKeepAlive();var t=Vs(e);this.bytesSent+=t.length,this.stats_.incrementCounter("bytes_sent",t.length);var n=Ph(t,16384);n.length>1&&this.sendString_(String(n.length));for(var r=0;r<n.length;r++)this.sendString_(n[r])}},{key:"shutdown_",value:function(){this.isClosed_=!0,this.keepaliveTimer&&(clearInterval(this.keepaliveTimer),this.keepaliveTimer=null),this.mySock&&(this.mySock.close(),this.mySock=null)}},{key:"onClosed_",value:function(){this.isClosed_||(this.log_("WebSocket is closing itself"),this.shutdown_(),this.onDisconnect&&(this.onDisconnect(this.everConnected_),this.onDisconnect=null))}},{key:"close",value:function(){this.isClosed_||(this.log_("WebSocket is being closed"),this.shutdown_())}},{key:"resetKeepAlive",value:function(){var e=this;clearInterval(this.keepaliveTimer),this.keepaliveTimer=setInterval((function(){e.mySock&&e.sendString_("0"),e.resetKeepAlive()}),Math.floor(45e3))}},{key:"sendString_",value:function(e){try{this.mySock.send(e)}catch(gw){this.log_("Exception thrown from WebSocket.send():",gw.message||gw.data,"Closing connection."),setTimeout(this.onClosed_.bind(this),0)}}}],[{key:"connectionURL_",value:function(e,t,n,r,i){var o={};return o.v=Lh,!zs()&&"undefined"!==typeof location&&location.hostname&&zh.test(location.hostname)&&(o.r="f"),t&&(o.s=t),n&&(o.ls=n),r&&(o[Bh]=r),i&&(o.p=i),Wh(e,Hh,o)}},{key:"forceDisallow",value:function(){e.forceDisallow_=!0}},{key:"isAvailable",value:function(){var t=!1;if("undefined"!==typeof navigator&&navigator.userAgent){var n=navigator.userAgent.match(/Android ([0-9]{0,}\.[0-9]{0,})/);n&&n.length>1&&parseFloat(n[1])<4.4&&(t=!0)}return!t&&null!==$h&&!e.forceDisallow_}},{key:"previouslyFailed",value:function(){return ah.isInMemoryStorage||!0===ah.get("previous_websocket_failure")}}]),e}();Zh.responsesRequiredToBeHealthy=2,Zh.healthyTimeout=3e4;var ef=function(){function e(t){ut(this,e),this.initTransports_(t)}return ht(e,[{key:"initTransports_",value:function(t){var n=Zh&&Zh.isAvailable(),r=n&&!Zh.previouslyFailed();if(t.webSocketOnly&&(n||bh("wss:// URL used, but browser isn't known to support websockets. Trying anyway."),r=!0),r)this.transports_=[Zh];else{var i,o=this.transports_=[],a=ps(e.ALL_TRANSPORTS);try{for(a.s();!(i=a.n()).done;){var s=i.value;s&&s.isAvailable()&&o.push(s)}}catch(l){a.e(l)}finally{a.f()}e.globalTransportInitialized_=!0}}},{key:"initialTransport",value:function(){if(this.transports_.length>0)return this.transports_[0];throw new Error("No transports available")}},{key:"upgradeTransport",value:function(){return this.transports_.length>1?this.transports_[1]:null}}],[{key:"ALL_TRANSPORTS",get:function(){return[Qh,Zh]}},{key:"IS_TRANSPORT_INITIALIZED",get:function(){return this.globalTransportInitialized_}}]),e}();ef.globalTransportInitialized_=!1;var tf=function(){function e(t,n,r,i,o,a,s,l,c,u){ut(this,e),this.id=t,this.repoInfo_=n,this.applicationId_=r,this.appCheckToken_=i,this.authToken_=o,this.onMessage_=a,this.onReady_=s,this.onDisconnect_=l,this.onKill_=c,this.lastSessionId=u,this.connectionCount=0,this.pendingDataMessages=[],this.state_=0,this.log_=vh("c:"+this.id+":"),this.transportManager_=new ef(n),this.log_("Connection created"),this.start_()}return ht(e,[{key:"start_",value:function(){var e=this,t=this.transportManager_.initialTransport();this.conn_=new t(this.nextTransportId_(),this.repoInfo_,this.applicationId_,this.appCheckToken_,this.authToken_,null,this.lastSessionId),this.primaryResponsesRequired_=t.responsesRequiredToBeHealthy||0;var n=this.connReceiver_(this.conn_),r=this.disconnReceiver_(this.conn_);this.tx_=this.conn_,this.rx_=this.conn_,this.secondaryConn_=null,this.isHealthy_=!1,setTimeout((function(){e.conn_&&e.conn_.open(n,r)}),Math.floor(0));var i=t.healthyTimeout||0;i>0&&(this.healthyTimeout_=Rh((function(){e.healthyTimeout_=null,e.isHealthy_||(e.conn_&&e.conn_.bytesReceived>102400?(e.log_("Connection exceeded healthy timeout but has received "+e.conn_.bytesReceived+" bytes. Marking connection healthy."),e.isHealthy_=!0,e.conn_.markConnectionHealthy()):e.conn_&&e.conn_.bytesSent>10240?e.log_("Connection exceeded healthy timeout but has sent "+e.conn_.bytesSent+" bytes. Leaving connection alive."):(e.log_("Closing unhealthy connection after timeout."),e.close()))}),Math.floor(i)))}},{key:"nextTransportId_",value:function(){return"c:"+this.id+":"+this.connectionCount++}},{key:"disconnReceiver_",value:function(e){var t=this;return function(n){e===t.conn_?t.onConnectionLost_(n):e===t.secondaryConn_?(t.log_("Secondary connection lost."),t.onSecondaryConnectionLost_()):t.log_("closing an old connection")}}},{key:"connReceiver_",value:function(e){var t=this;return function(n){2!==t.state_&&(e===t.rx_?t.onPrimaryMessageReceived_(n):e===t.secondaryConn_?t.onSecondaryMessageReceived_(n):t.log_("message on old connection"))}}},{key:"sendRequest",value:function(e){var t={t:"d",d:e};this.sendData_(t)}},{key:"tryCleanupConnection",value:function(){this.tx_===this.secondaryConn_&&this.rx_===this.secondaryConn_&&(this.log_("cleaning up and promoting a connection: "+this.secondaryConn_.connId),this.conn_=this.secondaryConn_,this.secondaryConn_=null)}},{key:"onSecondaryControl_",value:function(e){if("t"in e){var t=e.t;"a"===t?this.upgradeIfSecondaryHealthy_():"r"===t?(this.log_("Got a reset on secondary, closing it"),this.secondaryConn_.close(),this.tx_!==this.secondaryConn_&&this.rx_!==this.secondaryConn_||this.close()):"o"===t&&(this.log_("got pong on secondary."),this.secondaryResponsesRequired_--,this.upgradeIfSecondaryHealthy_())}}},{key:"onSecondaryMessageReceived_",value:function(e){var t=xh("t",e),n=xh("d",e);if("c"===t)this.onSecondaryControl_(n);else{if("d"!==t)throw new Error("Unknown protocol layer: "+t);this.pendingDataMessages.push(n)}}},{key:"upgradeIfSecondaryHealthy_",value:function(){this.secondaryResponsesRequired_<=0?(this.log_("Secondary connection is healthy."),this.isHealthy_=!0,this.secondaryConn_.markConnectionHealthy(),this.proceedWithUpgrade_()):(this.log_("sending ping on secondary."),this.secondaryConn_.send({t:"c",d:{t:"p",d:{}}}))}},{key:"proceedWithUpgrade_",value:function(){this.secondaryConn_.start(),this.log_("sending client ack on secondary"),this.secondaryConn_.send({t:"c",d:{t:"a",d:{}}}),this.log_("Ending transmission on primary"),this.conn_.send({t:"c",d:{t:"n",d:{}}}),this.tx_=this.secondaryConn_,this.tryCleanupConnection()}},{key:"onPrimaryMessageReceived_",value:function(e){var t=xh("t",e),n=xh("d",e);"c"===t?this.onControl_(n):"d"===t&&this.onDataMessage_(n)}},{key:"onDataMessage_",value:function(e){this.onPrimaryResponse_(),this.onMessage_(e)}},{key:"onPrimaryResponse_",value:function(){this.isHealthy_||(this.primaryResponsesRequired_--,this.primaryResponsesRequired_<=0&&(this.log_("Primary connection is healthy."),this.isHealthy_=!0,this.conn_.markConnectionHealthy()))}},{key:"onControl_",value:function(e){var t=xh("t",e);if("d"in e){var n=e.d;if("h"===t){var r=Object.assign({},n);this.repoInfo_.isUsingEmulator&&(r.h=this.repoInfo_.host),this.onHandshake_(r)}else if("n"===t){this.log_("recvd end transmission on primary"),this.rx_=this.secondaryConn_;for(var i=0;i<this.pendingDataMessages.length;++i)this.onDataMessage_(this.pendingDataMessages[i]);this.pendingDataMessages=[],this.tryCleanupConnection()}else"s"===t?this.onConnectionShutdown_(n):"r"===t?this.onReset_(n):"e"===t?gh("Server Error: "+n):"o"===t?(this.log_("got pong on primary."),this.onPrimaryResponse_(),this.sendPingOnPrimaryIfNecessary_()):gh("Unknown control packet command: "+t)}}},{key:"onHandshake_",value:function(e){var t=e.ts,n=e.v,r=e.h;this.sessionId=e.s,this.repoInfo_.host=r,0===this.state_&&(this.conn_.start(),this.onConnectionEstablished_(this.conn_,t),Lh!==n&&bh("Protocol version mismatch detected"),this.tryStartUpgrade_())}},{key:"tryStartUpgrade_",value:function(){var e=this.transportManager_.upgradeTransport();e&&this.startUpgrade_(e)}},{key:"startUpgrade_",value:function(e){var t=this;this.secondaryConn_=new e(this.nextTransportId_(),this.repoInfo_,this.applicationId_,this.appCheckToken_,this.authToken_,this.sessionId),this.secondaryResponsesRequired_=e.responsesRequiredToBeHealthy||0;var n=this.connReceiver_(this.secondaryConn_),r=this.disconnReceiver_(this.secondaryConn_);this.secondaryConn_.open(n,r),Rh((function(){t.secondaryConn_&&(t.log_("Timed out trying to upgrade."),t.secondaryConn_.close())}),Math.floor(6e4))}},{key:"onReset_",value:function(e){this.log_("Reset packet received. New host: "+e),this.repoInfo_.host=e,1===this.state_?this.close():(this.closeConnections_(),this.start_())}},{key:"onConnectionEstablished_",value:function(e,t){var n=this;this.log_("Realtime connection established."),this.conn_=e,this.state_=1,this.onReady_&&(this.onReady_(t,this.sessionId),this.onReady_=null),0===this.primaryResponsesRequired_?(this.log_("Primary connection is healthy."),this.isHealthy_=!0):Rh((function(){n.sendPingOnPrimaryIfNecessary_()}),Math.floor(5e3))}},{key:"sendPingOnPrimaryIfNecessary_",value:function(){this.isHealthy_||1!==this.state_||(this.log_("sending ping on primary."),this.sendData_({t:"c",d:{t:"p",d:{}}}))}},{key:"onSecondaryConnectionLost_",value:function(){var e=this.secondaryConn_;this.secondaryConn_=null,this.tx_!==e&&this.rx_!==e||this.close()}},{key:"onConnectionLost_",value:function(e){this.conn_=null,e||0!==this.state_?1===this.state_&&this.log_("Realtime connection lost."):(this.log_("Realtime connection failed."),this.repoInfo_.isCacheableHost()&&(ah.remove("host:"+this.repoInfo_.host),this.repoInfo_.internalHost=this.repoInfo_.host)),this.close()}},{key:"onConnectionShutdown_",value:function(e){this.log_("Connection shutdown command received. Shutting down..."),this.onKill_&&(this.onKill_(e),this.onKill_=null),this.onDisconnect_=null,this.close()}},{key:"sendData_",value:function(e){if(1!==this.state_)throw"Connection is not connected";this.tx_.send(e)}},{key:"close",value:function(){2!==this.state_&&(this.log_("Closing realtime connection."),this.state_=2,this.closeConnections_(),this.onDisconnect_&&(this.onDisconnect_(),this.onDisconnect_=null))}},{key:"closeConnections_",value:function(){this.log_("Shutting down all connections"),this.conn_&&(this.conn_.close(),this.conn_=null),this.secondaryConn_&&(this.secondaryConn_.close(),this.secondaryConn_=null),this.healthyTimeout_&&(clearTimeout(this.healthyTimeout_),this.healthyTimeout_=null)}}]),e}(),nf=function(){function e(){ut(this,e)}return ht(e,[{key:"put",value:function(e,t,n,r){}},{key:"merge",value:function(e,t,n,r){}},{key:"refreshAuthToken",value:function(e){}},{key:"refreshAppCheckToken",value:function(e){}},{key:"onDisconnectPut",value:function(e,t,n){}},{key:"onDisconnectMerge",value:function(e,t,n){}},{key:"onDisconnectCancel",value:function(e,t){}},{key:"reportStats",value:function(e){}}]),e}(),rf=function(){function e(t){ut(this,e),this.allowedEvents_=t,this.listeners_={},ws(Array.isArray(t)&&t.length>0,"Requires a non-empty array")}return ht(e,[{key:"trigger",value:function(e){if(Array.isArray(this.listeners_[e])){for(var t=tt(this.listeners_[e]),n=arguments.length,r=new Array(n>1?n-1:0),i=1;i<n;i++)r[i-1]=arguments[i];for(var o=0;o<t.length;o++)t[o].callback.apply(t[o].context,r)}}},{key:"on",value:function(e,t,n){this.validateEventType_(e),this.listeners_[e]=this.listeners_[e]||[],this.listeners_[e].push({callback:t,context:n});var r=this.getInitialEvent(e);r&&t.apply(n,r)}},{key:"off",value:function(e,t,n){this.validateEventType_(e);for(var r=this.listeners_[e]||[],i=0;i<r.length;i++)if(r[i].callback===t&&(!n||n===r[i].context))return void r.splice(i,1)}},{key:"validateEventType_",value:function(e){ws(this.allowedEvents_.find((function(t){return t===e})),"Unknown event: "+e)}}]),e}(),of=function(e){Ni(n,e);var t=zi(n);function n(){var e;return ut(this,n),(e=t.call(this,["online"])).online_=!0,"undefined"===typeof window||"undefined"===typeof window.addEventListener||Ls()||(window.addEventListener("online",(function(){e.online_||(e.online_=!0,e.trigger("online",!0))}),!1),window.addEventListener("offline",(function(){e.online_&&(e.online_=!1,e.trigger("online",!1))}),!1)),e}return ht(n,[{key:"getInitialEvent",value:function(e){return ws("online"===e,"Unknown event type: "+e),[this.online_]}},{key:"currentlyOnline",value:function(){return this.online_}}],[{key:"getInstance",value:function(){return new n}}]),n}(rf),af=32,sf=768,lf=function(){function e(t,n){if(ut(this,e),void 0===n){this.pieces_=t.split("/");for(var r=0,i=0;i<this.pieces_.length;i++)this.pieces_[i].length>0&&(this.pieces_[r]=this.pieces_[i],r++);this.pieces_.length=r,this.pieceNum_=0}else this.pieces_=t,this.pieceNum_=n}return ht(e,[{key:"toString",value:function(){for(var e="",t=this.pieceNum_;t<this.pieces_.length;t++)""!==this.pieces_[t]&&(e+="/"+this.pieces_[t]);return e||"/"}}]),e}();function cf(){return new lf("")}function uf(e){return e.pieceNum_>=e.pieces_.length?null:e.pieces_[e.pieceNum_]}function df(e){return e.pieces_.length-e.pieceNum_}function hf(e){var t=e.pieceNum_;return t<e.pieces_.length&&t++,new lf(e.pieces_,t)}function ff(e){return e.pieceNum_<e.pieces_.length?e.pieces_[e.pieces_.length-1]:null}function pf(e){var t=arguments.length>1&&void 0!==arguments[1]?arguments[1]:0;return e.pieces_.slice(e.pieceNum_+t)}function mf(e){if(e.pieceNum_>=e.pieces_.length)return null;for(var t=[],n=e.pieceNum_;n<e.pieces_.length-1;n++)t.push(e.pieces_[n]);return new lf(t,0)}function vf(e,t){for(var n=[],r=e.pieceNum_;r<e.pieces_.length;r++)n.push(e.pieces_[r]);if(t instanceof lf)for(var i=t.pieceNum_;i<t.pieces_.length;i++)n.push(t.pieces_[i]);else for(var o=t.split("/"),a=0;a<o.length;a++)o[a].length>0&&n.push(o[a]);return new lf(n,0)}function gf(e){return e.pieceNum_>=e.pieces_.length}function yf(e,t){var n=uf(e),r=uf(t);if(null===n)return t;if(n===r)return yf(hf(e),hf(t));throw new Error("INTERNAL ERROR: innerPath ("+t+") is not within outerPath ("+e+")")}function bf(e,t){if(df(e)!==df(t))return!1;for(var n=e.pieceNum_,r=t.pieceNum_;n<=e.pieces_.length;n++,r++)if(e.pieces_[n]!==t.pieces_[r])return!1;return!0}function wf(e,t){var n=e.pieceNum_,r=t.pieceNum_;if(df(e)>df(t))return!1;for(;n<e.pieces_.length;){if(e.pieces_[n]!==t.pieces_[r])return!1;++n,++r}return!0}var kf=ht((function e(t,n){ut(this,e),this.errorPrefix_=n,this.parts_=pf(t,0),this.byteLength_=Math.max(1,this.parts_.length);for(var r=0;r<this.parts_.length;r++)this.byteLength_+=tl(this.parts_[r]);Sf(this)}));function Sf(e){if(e.byteLength_>sf)throw new Error(e.errorPrefix_+"has a key path longer than "+sf+" bytes ("+e.byteLength_+").");if(e.parts_.length>af)throw new Error(e.errorPrefix_+"path specified exceeds the maximum depth that can be written ("+af+") or object contains a cycle "+Cf(e))}function Cf(e){return 0===e.parts_.length?"":"in property '"+e.parts_.join(".")+"'"}var _f=function(e){Ni(n,e);var t=zi(n);function n(){var e,r,i;return ut(this,n),e=t.call(this,["visible"]),"undefined"!==typeof document&&"undefined"!==typeof document.addEventListener&&("undefined"!==typeof document.hidden?(i="visibilitychange",r="hidden"):"undefined"!==typeof document.mozHidden?(i="mozvisibilitychange",r="mozHidden"):"undefined"!==typeof document.msHidden?(i="msvisibilitychange",r="msHidden"):"undefined"!==typeof document.webkitHidden&&(i="webkitvisibilitychange",r="webkitHidden")),e.visible_=!0,i&&document.addEventListener(i,(function(){var t=!document[r];t!==e.visible_&&(e.visible_=t,e.trigger("visible",t))}),!1),e}return ht(n,[{key:"getInitialEvent",value:function(e){return ws("visible"===e,"Unknown event type: "+e),[this.visible_]}}],[{key:"getInstance",value:function(){return new n}}]),n}(rf),xf=1e3,Tf=function(e){Ni(n,e);var t=zi(n);function n(e,r,i,o,a,s,l,c){var u;if(ut(this,n),(u=t.call(this)).repoInfo_=e,u.applicationId_=r,u.onDataUpdate_=i,u.onConnectStatus_=o,u.onServerInfoUpdate_=a,u.authTokenProvider_=s,u.appCheckTokenProvider_=l,u.authOverride_=c,u.id=n.nextPersistentConnectionId_++,u.log_=vh("p:"+u.id+":"),u.interruptReasons_={},u.listens=new Map,u.outstandingPuts_=[],u.outstandingGets_=[],u.outstandingPutCount_=0,u.outstandingGetCount_=0,u.onDisconnectRequestQueue_=[],u.connected_=!1,u.reconnectDelay_=xf,u.maxReconnectDelay_=3e5,u.securityDebugCallback_=null,u.lastSessionId=null,u.establishConnectionTimer_=null,u.visible_=!1,u.requestCBHash_={},u.requestNumber_=0,u.realtime_=null,u.authToken_=null,u.appCheckToken_=null,u.forceTokenRefresh_=!1,u.invalidAuthTokenCount_=0,u.invalidAppCheckTokenCount_=0,u.firstConnection_=!0,u.lastConnectionAttemptTime_=null,u.lastConnectionEstablishedTime_=null,c&&!zs())throw new Error("Auth override specified in options, but not supported on non Node.js platforms");return _f.getInstance().on("visible",u.onVisible_,Li(u)),-1===e.host.indexOf("fblocal")&&of.getInstance().on("online",u.onOnline_,Li(u)),u}return ht(n,[{key:"sendRequest",value:function(e,t,n){var r=++this.requestNumber_,i={r:r,a:e,b:t};this.log_(Vs(i)),ws(this.connected_,"sendRequest call when we're not connected not allowed."),this.realtime_.sendRequest(i),n&&(this.requestCBHash_[r]=n)}},{key:"get",value:function(e){this.initConnection_();var t=new js,n={action:"g",request:{p:e._path.toString(),q:e._queryObject},onComplete:function(e){var n=e.d;"ok"===e.s?t.resolve(n):t.reject(n)}};this.outstandingGets_.push(n),this.outstandingGetCount_++;var r=this.outstandingGets_.length-1;return this.connected_&&this.sendGet_(r),t.promise}},{key:"listen",value:function(e,t,n,r){this.initConnection_();var i=e._queryIdentifier,o=e._path.toString();this.log_("Listen called for "+o+" "+i),this.listens.has(o)||this.listens.set(o,new Map),ws(e._queryParams.isDefault()||!e._queryParams.loadsAllData(),"listen() called for non-default but complete query"),ws(!this.listens.get(o).has(i),"listen() called twice for same path/queryId.");var a={onComplete:r,hashFn:t,query:e,tag:n};this.listens.get(o).set(i,a),this.connected_&&this.sendListen_(a)}},{key:"sendGet_",value:function(e){var t=this,n=this.outstandingGets_[e];this.sendRequest("g",n.request,(function(r){delete t.outstandingGets_[e],t.outstandingGetCount_--,0===t.outstandingGetCount_&&(t.outstandingGets_=[]),n.onComplete&&n.onComplete(r)}))}},{key:"sendListen_",value:function(e){var t=this,r=e.query,i=r._path.toString(),o=r._queryIdentifier;this.log_("Listen on "+i+" for "+o);var a={p:i};e.tag&&(a.q=r._queryObject,a.t=e.tag),a.h=e.hashFn(),this.sendRequest("q",a,(function(a){var s=a.d,l=a.s;n.warnOnListenWarnings_(s,r),(t.listens.get(i)&&t.listens.get(i).get(o))===e&&(t.log_("listen response",a),"ok"!==l&&t.removeListen_(i,o),e.onComplete&&e.onComplete(l,s))}))}},{key:"refreshAuthToken",value:function(e){this.authToken_=e,this.log_("Auth token refreshed"),this.authToken_?this.tryAuth():this.connected_&&this.sendRequest("unauth",{},(function(){})),this.reduceReconnectDelayIfAdminCredential_(e)}},{key:"reduceReconnectDelayIfAdminCredential_",value:function(e){(e&&40===e.length||function(e){var t=Js(e).claims;return"object"===typeof t&&!0===t.admin}(e))&&(this.log_("Admin auth credential detected. Reducing max reconnect time."),this.maxReconnectDelay_=3e4)}},{key:"refreshAppCheckToken",value:function(e){this.appCheckToken_=e,this.log_("App check token refreshed"),this.appCheckToken_?this.tryAppCheck():this.connected_&&this.sendRequest("unappeck",{},(function(){}))}},{key:"tryAuth",value:function(){var e=this;if(this.connected_&&this.authToken_){var t=this.authToken_,n=function(e){var t=Js(e).claims;return!!t&&"object"===typeof t&&t.hasOwnProperty("iat")}(t)?"auth":"gauth",r={cred:t};null===this.authOverride_?r.noauth=!0:"object"===typeof this.authOverride_&&(r.authvar=this.authOverride_),this.sendRequest(n,r,(function(n){var r=n.s,i=n.d||"error";e.authToken_===t&&("ok"===r?e.invalidAuthTokenCount_=0:e.onAuthRevoked_(r,i))}))}}},{key:"tryAppCheck",value:function(){var e=this;this.connected_&&this.appCheckToken_&&this.sendRequest("appcheck",{token:this.appCheckToken_},(function(t){var n=t.s,r=t.d||"error";"ok"===n?e.invalidAppCheckTokenCount_=0:e.onAppCheckRevoked_(n,r)}))}},{key:"unlisten",value:function(e,t){var n=e._path.toString(),r=e._queryIdentifier;this.log_("Unlisten called for "+n+" "+r),ws(e._queryParams.isDefault()||!e._queryParams.loadsAllData(),"unlisten() called for non-default but complete query"),this.removeListen_(n,r)&&this.connected_&&this.sendUnlisten_(n,r,e._queryObject,t)}},{key:"sendUnlisten_",value:function(e,t,n,r){this.log_("Unlisten on "+e+" for "+t);var i={p:e};r&&(i.q=n,i.t=r),this.sendRequest("n",i)}},{key:"onDisconnectPut",value:function(e,t,n){this.initConnection_(),this.connected_?this.sendOnDisconnect_("o",e,t,n):this.onDisconnectRequestQueue_.push({pathString:e,action:"o",data:t,onComplete:n})}},{key:"onDisconnectMerge",value:function(e,t,n){this.initConnection_(),this.connected_?this.sendOnDisconnect_("om",e,t,n):this.onDisconnectRequestQueue_.push({pathString:e,action:"om",data:t,onComplete:n})}},{key:"onDisconnectCancel",value:function(e,t){this.initConnection_(),this.connected_?this.sendOnDisconnect_("oc",e,null,t):this.onDisconnectRequestQueue_.push({pathString:e,action:"oc",data:null,onComplete:t})}},{key:"sendOnDisconnect_",value:function(e,t,n,r){var i={p:t,d:n};this.log_("onDisconnect "+e,i),this.sendRequest(e,i,(function(e){r&&setTimeout((function(){r(e.s,e.d)}),Math.floor(0))}))}},{key:"put",value:function(e,t,n,r){this.putInternal("p",e,t,n,r)}},{key:"merge",value:function(e,t,n,r){this.putInternal("m",e,t,n,r)}},{key:"putInternal",value:function(e,t,n,r,i){this.initConnection_();var o={p:t,d:n};void 0!==i&&(o.h=i),this.outstandingPuts_.push({action:e,request:o,onComplete:r}),this.outstandingPutCount_++;var a=this.outstandingPuts_.length-1;this.connected_?this.sendPut_(a):this.log_("Buffering put: "+t)}},{key:"sendPut_",value:function(e){var t=this,n=this.outstandingPuts_[e].action,r=this.outstandingPuts_[e].request,i=this.outstandingPuts_[e].onComplete;this.outstandingPuts_[e].queued=this.connected_,this.sendRequest(n,r,(function(r){t.log_(n+" response",r),delete t.outstandingPuts_[e],t.outstandingPutCount_--,0===t.outstandingPutCount_&&(t.outstandingPuts_=[]),i&&i(r.s,r.d)}))}},{key:"reportStats",value:function(e){var t=this;if(this.connected_){var n={c:e};this.log_("reportStats",n),this.sendRequest("s",n,(function(e){if("ok"!==e.s){var n=e.d;t.log_("reportStats","Error sending stats: "+n)}}))}}},{key:"onDataMessage_",value:function(e){if("r"in e){this.log_("from server: "+Vs(e));var t=e.r,n=this.requestCBHash_[t];n&&(delete this.requestCBHash_[t],n(e.b))}else{if("error"in e)throw"A server-side error has occurred: "+e.error;"a"in e&&this.onDataPush_(e.a,e.b)}}},{key:"onDataPush_",value:function(e,t){this.log_("handleServerMessage",e,t),"d"===e?this.onDataUpdate_(t.p,t.d,!1,t.t):"m"===e?this.onDataUpdate_(t.p,t.d,!0,t.t):"c"===e?this.onListenRevoked_(t.p,t.q):"ac"===e?this.onAuthRevoked_(t.s,t.d):"apc"===e?this.onAppCheckRevoked_(t.s,t.d):"sd"===e?this.onSecurityDebugPacket_(t):gh("Unrecognized action received from server: "+Vs(e)+"\nAre you using the latest client?")}},{key:"onReady_",value:function(e,t){this.log_("connection ready"),this.connected_=!0,this.lastConnectionEstablishedTime_=(new Date).getTime(),this.handleTimestamp_(e),this.lastSessionId=t,this.firstConnection_&&this.sendConnectStats_(),this.restoreState_(),this.firstConnection_=!1,this.onConnectStatus_(!0)}},{key:"scheduleConnect_",value:function(e){var t=this;ws(!this.realtime_,"Scheduling a connect when we're already connected/ing?"),this.establishConnectionTimer_&&clearTimeout(this.establishConnectionTimer_),this.establishConnectionTimer_=setTimeout((function(){t.establishConnectionTimer_=null,t.establishConnection_()}),Math.floor(e))}},{key:"initConnection_",value:function(){!this.realtime_&&this.firstConnection_&&this.scheduleConnect_(0)}},{key:"onVisible_",value:function(e){e&&!this.visible_&&this.reconnectDelay_===this.maxReconnectDelay_&&(this.log_("Window became visible. Reducing delay."),this.reconnectDelay_=xf,this.realtime_||this.scheduleConnect_(0)),this.visible_=e}},{key:"onOnline_",value:function(e){e?(this.log_("Browser went online."),this.reconnectDelay_=xf,this.realtime_||this.scheduleConnect_(0)):(this.log_("Browser went offline. Killing connection."),this.realtime_&&this.realtime_.close())}},{key:"onRealtimeDisconnect_",value:function(){if(this.log_("data client disconnected"),this.connected_=!1,this.realtime_=null,this.cancelSentTransactions_(),this.requestCBHash_={},this.shouldReconnect_()){if(this.visible_){if(this.lastConnectionEstablishedTime_){(new Date).getTime()-this.lastConnectionEstablishedTime_>3e4&&(this.reconnectDelay_=xf),this.lastConnectionEstablishedTime_=null}}else this.log_("Window isn't visible. Delaying reconnect."),this.reconnectDelay_=this.maxReconnectDelay_,this.lastConnectionAttemptTime_=(new Date).getTime();var e=(new Date).getTime()-this.lastConnectionAttemptTime_,t=Math.max(0,this.reconnectDelay_-e);t=Math.random()*t,this.log_("Trying to reconnect in "+t+"ms"),this.scheduleConnect_(t),this.reconnectDelay_=Math.min(this.maxReconnectDelay_,1.3*this.reconnectDelay_)}this.onConnectStatus_(!1)}},{key:"establishConnection_",value:function(){var e=Oo(Mo().mark((function e(){var t,r,i,o,a,s,l,c,u,d,h,f,p,m,v=this;return Mo().wrap((function(e){for(;;)switch(e.prev=e.next){case 0:if(!this.shouldReconnect_()){e.next=30;break}return this.log_("Making a connection attempt"),this.lastConnectionAttemptTime_=(new Date).getTime(),this.lastConnectionEstablishedTime_=null,t=this.onDataMessage_.bind(this),r=this.onReady_.bind(this),i=this.onRealtimeDisconnect_.bind(this),o=this.id+":"+n.nextConnectionId_++,a=this.lastSessionId,s=!1,l=null,c=function(){l?l.close():(s=!0,i())},u=function(e){ws(l,"sendRequest call when we're not connected not allowed."),l.sendRequest(e)},this.realtime_={close:c,sendRequest:u},d=this.forceTokenRefresh_,this.forceTokenRefresh_=!1,e.prev=16,e.next=19,Promise.all([this.authTokenProvider_.getToken(d),this.appCheckTokenProvider_.getToken(d)]);case 19:h=e.sent,f=We(h,2),p=f[0],m=f[1],s?mh("getToken() completed but was canceled"):(mh("getToken() completed. Creating connection."),this.authToken_=p&&p.accessToken,this.appCheckToken_=m&&m.token,l=new tf(o,this.repoInfo_,this.applicationId_,this.appCheckToken_,this.authToken_,t,r,i,(function(e){bh(e+" ("+v.repoInfo_.toString()+")"),v.interrupt("server_kill")}),a)),e.next=30;break;case 26:e.prev=26,e.t0=e.catch(16),this.log_("Failed to get token: "+e.t0),s||(this.repoInfo_.nodeAdmin&&bh(e.t0),c());case 30:case"end":return e.stop()}}),e,this,[[16,26]])})));return function(){return e.apply(this,arguments)}}()},{key:"interrupt",value:function(e){mh("Interrupting connection for reason: "+e),this.interruptReasons_[e]=!0,this.realtime_?this.realtime_.close():(this.establishConnectionTimer_&&(clearTimeout(this.establishConnectionTimer_),this.establishConnectionTimer_=null),this.connected_&&this.onRealtimeDisconnect_())}},{key:"resume",value:function(e){mh("Resuming connection for reason: "+e),delete this.interruptReasons_[e],Ys(this.interruptReasons_)&&(this.reconnectDelay_=xf,this.realtime_||this.scheduleConnect_(0))}},{key:"handleTimestamp_",value:function(e){var t=e-(new Date).getTime();this.onServerInfoUpdate_({serverTimeOffset:t})}},{key:"cancelSentTransactions_",value:function(){for(var e=0;e<this.outstandingPuts_.length;e++){var t=this.outstandingPuts_[e];t&&"h"in t.request&&t.queued&&(t.onComplete&&t.onComplete("disconnect"),delete this.outstandingPuts_[e],this.outstandingPutCount_--)}0===this.outstandingPutCount_&&(this.outstandingPuts_=[])}},{key:"onListenRevoked_",value:function(e,t){var n;n=t?t.map((function(e){return Th(e)})).join("$"):"default";var r=this.removeListen_(e,n);r&&r.onComplete&&r.onComplete("permission_denied")}},{key:"removeListen_",value:function(e,t){var n,r=new lf(e).toString();if(this.listens.has(r)){var i=this.listens.get(r);n=i.get(t),i.delete(t),0===i.size&&this.listens.delete(r)}else n=void 0;return n}},{key:"onAuthRevoked_",value:function(e,t){mh("Auth token revoked: "+e+"/"+t),this.authToken_=null,this.forceTokenRefresh_=!0,this.realtime_.close(),"invalid_token"!==e&&"permission_denied"!==e||(this.invalidAuthTokenCount_++,this.invalidAuthTokenCount_>=3&&(this.reconnectDelay_=3e4,this.authTokenProvider_.notifyForInvalidToken()))}},{key:"onAppCheckRevoked_",value:function(e,t){mh("App check token revoked: "+e+"/"+t),this.appCheckToken_=null,this.forceTokenRefresh_=!0,"invalid_token"!==e&&"permission_denied"!==e||(this.invalidAppCheckTokenCount_++,this.invalidAppCheckTokenCount_>=3&&this.appCheckTokenProvider_.notifyForInvalidToken())}},{key:"onSecurityDebugPacket_",value:function(e){this.securityDebugCallback_?this.securityDebugCallback_(e):"msg"in e&&console.log("FIREBASE: "+e.msg.replace("\n","\nFIREBASE: "))}},{key:"restoreState_",value:function(){this.tryAuth(),this.tryAppCheck();var e,t=ps(this.listens.values());try{for(t.s();!(e=t.n()).done;){var n,r=ps(e.value.values());try{for(r.s();!(n=r.n()).done;){var i=n.value;this.sendListen_(i)}}catch(l){r.e(l)}finally{r.f()}}}catch(l){t.e(l)}finally{t.f()}for(var o=0;o<this.outstandingPuts_.length;o++)this.outstandingPuts_[o]&&this.sendPut_(o);for(;this.onDisconnectRequestQueue_.length;){var a=this.onDisconnectRequestQueue_.shift();this.sendOnDisconnect_(a.action,a.pathString,a.data,a.onComplete)}for(var s=0;s<this.outstandingGets_.length;s++)this.outstandingGets_[s]&&this.sendGet_(s)}},{key:"sendConnectStats_",value:function(){var e={},t="js";zs()&&(t=this.repoInfo_.nodeAdmin?"admin_node":"node"),e["sdk."+t+"."+nh.replace(/\./g,"-")]=1,Ls()?e["framework.cordova"]=1:"object"===typeof navigator&&"ReactNative"===navigator.product&&(e["framework.reactnative"]=1),this.reportStats(e)}},{key:"shouldReconnect_",value:function(){var e=of.getInstance().currentlyOnline();return Ys(this.interruptReasons_)&&e}}],[{key:"warnOnListenWarnings_",value:function(e,t){if(e&&"object"===typeof e&&Gs(e,"w")){var n=Ks(e,"w");if(Array.isArray(n)&&~n.indexOf("no_index")){var r='".indexOn": "'+t._queryParams.getIndex().toString()+'"',i=t._path.toString();bh("Using an unspecified index. Your data will be downloaded and "+"filtered on the client. Consider adding ".concat(r," at ")+"".concat(i," to your security rules for better performance."))}}}}]),n}(nf);Tf.nextPersistentConnectionId_=0,Tf.nextConnectionId_=0;var Pf,Af=function(){function e(t,n){ut(this,e),this.name=t,this.node=n}return ht(e,null,[{key:"Wrap",value:function(t,n){return new e(t,n)}}]),e}(),Ef=function(){function e(){ut(this,e)}return ht(e,[{key:"getCompare",value:function(){return this.compare.bind(this)}},{key:"indexedValueChanged",value:function(e,t){var n=new Af(kh,e),r=new Af(kh,t);return 0!==this.compare(n,r)}},{key:"minPost",value:function(){return Af.MIN}}]),e}(),Mf=function(e){Ni(n,e);var t=zi(n);function n(){return ut(this,n),t.apply(this,arguments)}return ht(n,[{key:"compare",value:function(e,t){return Ch(e.name,t.name)}},{key:"isDefinedOn",value:function(e){throw ks("KeyIndex.isDefinedOn not expected to be called.")}},{key:"indexedValueChanged",value:function(e,t){return!1}},{key:"minPost",value:function(){return Af.MIN}},{key:"maxPost",value:function(){return new Af(Sh,Pf)}},{key:"makePost",value:function(e,t){return ws("string"===typeof e,"KeyIndex indexValue must always be a string."),new Af(e,Pf)}},{key:"toString",value:function(){return".key"}}],[{key:"__EMPTY_NODE",get:function(){return Pf},set:function(e){Pf=e}}]),n}(Ef),If=new Mf,Of=function(){function e(t,n,r,i){var o=arguments.length>4&&void 0!==arguments[4]?arguments[4]:null;ut(this,e),this.isReverse_=i,this.resultGenerator_=o,this.nodeStack_=[];for(var a=1;!t.isEmpty();)if(a=n?r(t.key,n):1,i&&(a*=-1),a<0)t=this.isReverse_?t.left:t.right;else{if(0===a){this.nodeStack_.push(t);break}this.nodeStack_.push(t),t=this.isReverse_?t.right:t.left}}return ht(e,[{key:"getNext",value:function(){if(0===this.nodeStack_.length)return null;var e,t=this.nodeStack_.pop();if(e=this.resultGenerator_?this.resultGenerator_(t.key,t.value):{key:t.key,value:t.value},this.isReverse_)for(t=t.left;!t.isEmpty();)this.nodeStack_.push(t),t=t.right;else for(t=t.right;!t.isEmpty();)this.nodeStack_.push(t),t=t.left;return e}},{key:"hasNext",value:function(){return this.nodeStack_.length>0}},{key:"peek",value:function(){if(0===this.nodeStack_.length)return null;var e=this.nodeStack_[this.nodeStack_.length-1];return this.resultGenerator_?this.resultGenerator_(e.key,e.value):{key:e.key,value:e.value}}}]),e}(),Rf=function(){function e(t,n,r,i,o){ut(this,e),this.key=t,this.value=n,this.color=null!=r?r:e.RED,this.left=null!=i?i:Df.EMPTY_NODE,this.right=null!=o?o:Df.EMPTY_NODE}return ht(e,[{key:"copy",value:function(t,n,r,i,o){return new e(null!=t?t:this.key,null!=n?n:this.value,null!=r?r:this.color,null!=i?i:this.left,null!=o?o:this.right)}},{key:"count",value:function(){return this.left.count()+1+this.right.count()}},{key:"isEmpty",value:function(){return!1}},{key:"inorderTraversal",value:function(e){return this.left.inorderTraversal(e)||!!e(this.key,this.value)||this.right.inorderTraversal(e)}},{key:"reverseTraversal",value:function(e){return this.right.reverseTraversal(e)||e(this.key,this.value)||this.left.reverseTraversal(e)}},{key:"min_",value:function(){return this.left.isEmpty()?this:this.left.min_()}},{key:"minKey",value:function(){return this.min_().key}},{key:"maxKey",value:function(){return this.right.isEmpty()?this.key:this.right.maxKey()}},{key:"insert",value:function(e,t,n){var r=this,i=n(e,r.key);return(r=i<0?r.copy(null,null,null,r.left.insert(e,t,n),null):0===i?r.copy(null,t,null,null,null):r.copy(null,null,null,null,r.right.insert(e,t,n))).fixUp_()}},{key:"removeMin_",value:function(){if(this.left.isEmpty())return Df.EMPTY_NODE;var e=this;return e.left.isRed_()||e.left.left.isRed_()||(e=e.moveRedLeft_()),(e=e.copy(null,null,null,e.left.removeMin_(),null)).fixUp_()}},{key:"remove",value:function(e,t){var n,r;if(t(e,(n=this).key)<0)n.left.isEmpty()||n.left.isRed_()||n.left.left.isRed_()||(n=n.moveRedLeft_()),n=n.copy(null,null,null,n.left.remove(e,t),null);else{if(n.left.isRed_()&&(n=n.rotateRight_()),n.right.isEmpty()||n.right.isRed_()||n.right.left.isRed_()||(n=n.moveRedRight_()),0===t(e,n.key)){if(n.right.isEmpty())return Df.EMPTY_NODE;r=n.right.min_(),n=n.copy(r.key,r.value,null,null,n.right.removeMin_())}n=n.copy(null,null,null,null,n.right.remove(e,t))}return n.fixUp_()}},{key:"isRed_",value:function(){return this.color}},{key:"fixUp_",value:function(){var e=this;return e.right.isRed_()&&!e.left.isRed_()&&(e=e.rotateLeft_()),e.left.isRed_()&&e.left.left.isRed_()&&(e=e.rotateRight_()),e.left.isRed_()&&e.right.isRed_()&&(e=e.colorFlip_()),e}},{key:"moveRedLeft_",value:function(){var e=this.colorFlip_();return e.right.left.isRed_()&&(e=(e=(e=e.copy(null,null,null,null,e.right.rotateRight_())).rotateLeft_()).colorFlip_()),e}},{key:"moveRedRight_",value:function(){var e=this.colorFlip_();return e.left.left.isRed_()&&(e=(e=e.rotateRight_()).colorFlip_()),e}},{key:"rotateLeft_",value:function(){var t=this.copy(null,null,e.RED,null,this.right.left);return this.right.copy(null,null,this.color,t,null)}},{key:"rotateRight_",value:function(){var t=this.copy(null,null,e.RED,this.left.right,null);return this.left.copy(null,null,this.color,null,t)}},{key:"colorFlip_",value:function(){var e=this.left.copy(null,null,!this.left.color,null,null),t=this.right.copy(null,null,!this.right.color,null,null);return this.copy(null,null,!this.color,e,t)}},{key:"checkMaxDepth_",value:function(){var e=this.check_();return Math.pow(2,e)<=this.count()+1}},{key:"check_",value:function(){if(this.isRed_()&&this.left.isRed_())throw new Error("Red node has red child("+this.key+","+this.value+")");if(this.right.isRed_())throw new Error("Right child of ("+this.key+","+this.value+") is red");var e=this.left.check_();if(e!==this.right.check_())throw new Error("Black depths 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new e(this.comparator_,this.root_.remove(t,this.comparator_).copy(null,null,Rf.BLACK,null,null))}},{key:"get",value:function(e){for(var t,n=this.root_;!n.isEmpty();){if(0===(t=this.comparator_(e,n.key)))return n.value;t<0?n=n.left:t>0&&(n=n.right)}return null}},{key:"getPredecessorKey",value:function(e){for(var t,n=this.root_,r=null;!n.isEmpty();){if(0===(t=this.comparator_(e,n.key))){if(n.left.isEmpty())return r?r.key:null;for(n=n.left;!n.right.isEmpty();)n=n.right;return n.key}t<0?n=n.left:t>0&&(r=n,n=n.right)}throw new Error("Attempted to find predecessor key for a nonexistent key. 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e?"number:"+Eh(e):"string:"+e},Wf=function(e){if(e.isLeafNode()){var t=e.val();ws("string"===typeof t||"number"===typeof t||"object"===typeof t&&Gs(t,".sv"),"Priority must be a string or number.")}else ws(e===Nf||e.isEmpty(),"priority of unexpected type.");ws(e===Nf||e.getPriority().isEmpty(),"Priority nodes can't have a priority of their own.")},qf=function(){function e(t){var n=arguments.length>1&&void 0!==arguments[1]?arguments[1]:e.__childrenNodeConstructor.EMPTY_NODE;ut(this,e),this.value_=t,this.priorityNode_=n,this.lazyHash_=null,ws(void 0!==this.value_&&null!==this.value_,"LeafNode shouldn't be created with null/undefined value."),Wf(this.priorityNode_)}return ht(e,[{key:"isLeafNode",value:function(){return!0}},{key:"getPriority",value:function(){return this.priorityNode_}},{key:"updatePriority",value:function(t){return new e(this.value_,t)}},{key:"getImmediateChild",value:function(t){return".priority"===t?this.priorityNode_:e.__childrenNodeConstructor.EMPTY_NODE}},{key:"getChild",value:function(t){return gf(t)?this:".priority"===uf(t)?this.priorityNode_:e.__childrenNodeConstructor.EMPTY_NODE}},{key:"hasChild",value:function(){return!1}},{key:"getPredecessorChildName",value:function(e,t){return null}},{key:"updateImmediateChild",value:function(t,n){return".priority"===t?this.updatePriority(n):n.isEmpty()&&".priority"!==t?this:e.__childrenNodeConstructor.EMPTY_NODE.updateImmediateChild(t,n).updatePriority(this.priorityNode_)}},{key:"updateChild",value:function(t,n){var r=uf(t);return null===r?n:n.isEmpty()&&".priority"!==r?this:(ws(".priority"!==r||1===df(t),".priority must be the last token in a path"),this.updateImmediateChild(r,e.__childrenNodeConstructor.EMPTY_NODE.updateChild(hf(t),n)))}},{key:"isEmpty",value:function(){return!1}},{key:"numChildren",value:function(){return 0}},{key:"forEachChild",value:function(e,t){return!1}},{key:"val",value:function(e){return e&&!this.getPriority().isEmpty()?{".value":this.getValue(),".priority":this.getPriority().val()}:this.getValue()}},{key:"hash",value:function(){if(null===this.lazyHash_){var e="";this.priorityNode_.isEmpty()||(e+="priority:"+Uf(this.priorityNode_.val())+":");var t=typeof this.value_;e+=t+":",e+="number"===t?Eh(this.value_):this.value_,this.lazyHash_=uh(e)}return this.lazyHash_}},{key:"getValue",value:function(){return this.value_}},{key:"compareTo",value:function(t){return t===e.__childrenNodeConstructor.EMPTY_NODE?1:t instanceof e.__childrenNodeConstructor?-1:(ws(t.isLeafNode(),"Unknown node type"),this.compareToLeafNode_(t))}},{key:"compareToLeafNode_",value:function(t){var n=typeof t.value_,r=typeof this.value_,i=e.VALUE_TYPE_ORDER.indexOf(n),o=e.VALUE_TYPE_ORDER.indexOf(r);return ws(i>=0,"Unknown leaf type: "+n),ws(o>=0,"Unknown leaf type: "+r),i===o?"object"===r?0:this.value_<t.value_?-1:this.value_===t.value_?0:1:o-i}},{key:"withIndex",value:function(){return this}},{key:"isIndexed",value:function(){return!0}},{key:"equals",value:function(e){if(e===this)return!0;if(e.isLeafNode()){var t=e;return this.value_===t.value_&&this.priorityNode_.equals(t.priorityNode_)}return!1}}],[{key:"__childrenNodeConstructor",get:function(){return Bf},set:function(e){Bf=e}}]),e}();qf.VALUE_TYPE_ORDER=["object","boolean","number","string"];var Vf,Jf,Gf=function(e){Ni(n,e);var t=zi(n);function n(){return ut(this,n),t.apply(this,arguments)}return ht(n,[{key:"compare",value:function(e,t){var n=e.node.getPriority(),r=t.node.getPriority(),i=n.compareTo(r);return 0===i?Ch(e.name,t.name):i}},{key:"isDefinedOn",value:function(e){return!e.getPriority().isEmpty()}},{key:"indexedValueChanged",value:function(e,t){return!e.getPriority().equals(t.getPriority())}},{key:"minPost",value:function(){return Af.MIN}},{key:"maxPost",value:function(){return new Af(Sh,new qf("[PRIORITY-POST]",Ff))}},{key:"makePost",value:function(e,t){var n=Hf(e);return new Af(t,new qf("[PRIORITY-POST]",n))}},{key:"toString",value:function(){return".priority"}}]),n}(Ef),Kf=new Gf,Yf=Math.log(2),Qf=function(){function e(t){ut(this,e);var n;this.count=(n=t+1,parseInt(Math.log(n)/Yf,10)),this.current_=this.count-1;var r,i=(r=this.count,parseInt(Array(r+1).join("1"),2));this.bits_=t+1&i}return ht(e,[{key:"nextBitIsOne",value:function(){var e=!(this.bits_&1<<this.current_);return this.current_--,e}}]),e}(),Xf=function(e,t,n,r){e.sort(t);var i=function t(r,i){var o,a,s=i-r;if(0===s)return null;if(1===s)return o=e[r],a=n?n(o):o,new Rf(a,o.node,Rf.BLACK,null,null);var l=parseInt(s/2,10)+r,c=t(r,l),u=t(l+1,i);return o=e[l],a=n?n(o):o,new Rf(a,o.node,Rf.BLACK,c,u)},o=function(t){for(var r=null,o=null,a=e.length,s=function(t,r){var o=a-t,s=a;a-=t;var c=i(o+1,s),u=e[o],d=n?n(u):u;l(new Rf(d,u.node,r,null,c))},l=function(e){r?(r.left=e,r=e):(o=e,r=e)},c=0;c<t.count;++c){var u=t.nextBitIsOne(),d=Math.pow(2,t.count-(c+1));u?s(d,Rf.BLACK):(s(d,Rf.BLACK),s(d,Rf.RED))}return o}(new Qf(e.length));return new Df(r||t,o)},$f={},Zf=function(){function e(t,n){ut(this,e),this.indexes_=t,this.indexSet_=n}return ht(e,[{key:"get",value:function(e){var t=Ks(this.indexes_,e);if(!t)throw new Error("No index defined for "+e);return t instanceof Df?t:null}},{key:"hasIndex",value:function(e){return Gs(this.indexSet_,e.toString())}},{key:"addIndex",value:function(t,n){ws(t!==If,"KeyIndex always exists and isn't meant to be added to the IndexMap.");for(var r,i=[],o=!1,a=n.getIterator(Af.Wrap),s=a.getNext();s;)o=o||t.isDefinedOn(s.node),i.push(s),s=a.getNext();r=o?Xf(i,t.getCompare()):$f;var l=t.toString(),c=Object.assign({},this.indexSet_);c[l]=t;var u=Object.assign({},this.indexes_);return u[l]=r,new e(u,c)}},{key:"addToIndexes",value:function(t,n){var r=this,i=Qs(this.indexes_,(function(e,i){var o=Ks(r.indexSet_,i);if(ws(o,"Missing index implementation for "+i),e===$f){if(o.isDefinedOn(t.node)){for(var a=[],s=n.getIterator(Af.Wrap),l=s.getNext();l;)l.name!==t.name&&a.push(l),l=s.getNext();return a.push(t),Xf(a,o.getCompare())}return $f}var c=n.get(t.name),u=e;return c&&(u=u.remove(new Af(t.name,c))),u.insert(t,t.node)}));return new e(i,this.indexSet_)}},{key:"removeFromIndexes",value:function(t,n){return new e(Qs(this.indexes_,(function(e){if(e===$f)return e;var r=n.get(t.name);return r?e.remove(new Af(t.name,r)):e})),this.indexSet_)}}],[{key:"Default",get:function(){return ws($f&&Kf,"ChildrenNode.ts has not been loaded"),Vf=Vf||new e({".priority":$f},{".priority":Kf})}}]),e}(),ep=function(){function e(t,n,r){ut(this,e),this.children_=t,this.priorityNode_=n,this.indexMap_=r,this.lazyHash_=null,this.priorityNode_&&Wf(this.priorityNode_),this.children_.isEmpty()&&ws(!this.priorityNode_||this.priorityNode_.isEmpty(),"An empty node cannot have a priority")}return ht(e,[{key:"isLeafNode",value:function(){return!1}},{key:"getPriority",value:function(){return this.priorityNode_||Jf}},{key:"updatePriority",value:function(t){return this.children_.isEmpty()?this:new e(this.children_,t,this.indexMap_)}},{key:"getImmediateChild",value:function(e){if(".priority"===e)return this.getPriority();var t=this.children_.get(e);return null===t?Jf:t}},{key:"getChild",value:function(e){var t=uf(e);return null===t?this:this.getImmediateChild(t).getChild(hf(e))}},{key:"hasChild",value:function(e){return null!==this.children_.get(e)}},{key:"updateImmediateChild",value:function(t,n){if(ws(n,"We should always be passing snapshot nodes"),".priority"===t)return this.updatePriority(n);var r,i,o=new Af(t,n);n.isEmpty()?(r=this.children_.remove(t),i=this.indexMap_.removeFromIndexes(o,this.children_)):(r=this.children_.insert(t,n),i=this.indexMap_.addToIndexes(o,this.children_));var a=r.isEmpty()?Jf:this.priorityNode_;return new e(r,a,i)}},{key:"updateChild",value:function(e,t){var n=uf(e);if(null===n)return t;ws(".priority"!==uf(e)||1===df(e),".priority must be the last token in a path");var r=this.getImmediateChild(n).updateChild(hf(e),t);return this.updateImmediateChild(n,r)}},{key:"isEmpty",value:function(){return this.children_.isEmpty()}},{key:"numChildren",value:function(){return this.children_.count()}},{key:"val",value:function(t){if(this.isEmpty())return null;var n={},r=0,i=0,o=!0;if(this.forEachChild(Kf,(function(a,s){n[a]=s.val(t),r++,o&&e.INTEGER_REGEXP_.test(a)?i=Math.max(i,Number(a)):o=!1})),!t&&o&&i<2*r){var a=[];for(var s in n)a[s]=n[s];return a}return t&&!this.getPriority().isEmpty()&&(n[".priority"]=this.getPriority().val()),n}},{key:"hash",value:function(){if(null===this.lazyHash_){var e="";this.getPriority().isEmpty()||(e+="priority:"+Uf(this.getPriority().val())+":"),this.forEachChild(Kf,(function(t,n){var r=n.hash();""!==r&&(e+=":"+t+":"+r)})),this.lazyHash_=""===e?"":uh(e)}return this.lazyHash_}},{key:"getPredecessorChildName",value:function(e,t,n){var r=this.resolveIndex_(n);if(r){var i=r.getPredecessorKey(new Af(e,t));return i?i.name:null}return this.children_.getPredecessorKey(e)}},{key:"getFirstChildName",value:function(e){var t=this.resolveIndex_(e);if(t){var n=t.minKey();return n&&n.name}return this.children_.minKey()}},{key:"getFirstChild",value:function(e){var t=this.getFirstChildName(e);return t?new Af(t,this.children_.get(t)):null}},{key:"getLastChildName",value:function(e){var t=this.resolveIndex_(e);if(t){var n=t.maxKey();return n&&n.name}return this.children_.maxKey()}},{key:"getLastChild",value:function(e){var t=this.getLastChildName(e);return t?new Af(t,this.children_.get(t)):null}},{key:"forEachChild",value:function(e,t){var n=this.resolveIndex_(e);return n?n.inorderTraversal((function(e){return t(e.name,e.node)})):this.children_.inorderTraversal(t)}},{key:"getIterator",value:function(e){return this.getIteratorFrom(e.minPost(),e)}},{key:"getIteratorFrom",value:function(e,t){var n=this.resolveIndex_(t);if(n)return n.getIteratorFrom(e,(function(e){return e}));for(var r=this.children_.getIteratorFrom(e.name,Af.Wrap),i=r.peek();null!=i&&t.compare(i,e)<0;)r.getNext(),i=r.peek();return r}},{key:"getReverseIterator",value:function(e){return this.getReverseIteratorFrom(e.maxPost(),e)}},{key:"getReverseIteratorFrom",value:function(e,t){var n=this.resolveIndex_(t);if(n)return n.getReverseIteratorFrom(e,(function(e){return e}));for(var r=this.children_.getReverseIteratorFrom(e.name,Af.Wrap),i=r.peek();null!=i&&t.compare(i,e)>0;)r.getNext(),i=r.peek();return r}},{key:"compareTo",value:function(e){return this.isEmpty()?e.isEmpty()?0:-1:e.isLeafNode()||e.isEmpty()?1:e===tp?-1:0}},{key:"withIndex",value:function(t){if(t===If||this.indexMap_.hasIndex(t))return this;var n=this.indexMap_.addIndex(t,this.children_);return new e(this.children_,this.priorityNode_,n)}},{key:"isIndexed",value:function(e){return e===If||this.indexMap_.hasIndex(e)}},{key:"equals",value:function(e){if(e===this)return!0;if(e.isLeafNode())return!1;var t=e;if(this.getPriority().equals(t.getPriority())){if(this.children_.count()===t.children_.count()){for(var n=this.getIterator(Kf),r=t.getIterator(Kf),i=n.getNext(),o=r.getNext();i&&o;){if(i.name!==o.name||!i.node.equals(o.node))return!1;i=n.getNext(),o=r.getNext()}return null===i&&null===o}return!1}return!1}},{key:"resolveIndex_",value:function(e){return e===If?null:this.indexMap_.get(e.toString())}}],[{key:"EMPTY_NODE",get:function(){return Jf||(Jf=new e(new Df(zf),null,Zf.Default))}}]),e}();ep.INTEGER_REGEXP_=/^(0|[1-9]\d*)$/;var tp=new(function(e){Ni(n,e);var t=zi(n);function n(){return ut(this,n),t.call(this,new Df(zf),ep.EMPTY_NODE,Zf.Default)}return ht(n,[{key:"compareTo",value:function(e){return e===this?0:1}},{key:"equals",value:function(e){return e===this}},{key:"getPriority",value:function(){return this}},{key:"getImmediateChild",value:function(e){return ep.EMPTY_NODE}},{key:"isEmpty",value:function(){return!1}}]),n}(ep));Object.defineProperties(Af,{MIN:{value:new Af(kh,ep.EMPTY_NODE)},MAX:{value:new Af(Sh,tp)}}),Mf.__EMPTY_NODE=ep.EMPTY_NODE,qf.__childrenNodeConstructor=ep,Nf=tp,function(e){Ff=e}(tp);var np=!0;function rp(e){var t=arguments.length>1&&void 0!==arguments[1]?arguments[1]:null;if(null===e)return ep.EMPTY_NODE;if("object"===typeof e&&".priority"in e&&(t=e[".priority"]),ws(null===t||"string"===typeof t||"number"===typeof t||"object"===typeof t&&".sv"in t,"Invalid priority type found: "+typeof t),"object"===typeof e&&".value"in e&&null!==e[".value"]&&(e=e[".value"]),"object"!==typeof e||".sv"in e)return new qf(e,rp(t));if(e instanceof Array||!np){var n=ep.EMPTY_NODE;return Ah(e,(function(t,r){if(Gs(e,t)&&"."!==t.substring(0,1)){var i=rp(r);!i.isLeafNode()&&i.isEmpty()||(n=n.updateImmediateChild(t,i))}})),n.updatePriority(rp(t))}var r=[],i=!1;if(Ah(e,(function(e,t){if("."!==e.substring(0,1)){var n=rp(t);n.isEmpty()||(i=i||!n.getPriority().isEmpty(),r.push(new Af(e,n)))}})),0===r.length)return ep.EMPTY_NODE;var o=Xf(r,Lf,(function(e){return e.name}),zf);if(i){var a=Xf(r,Kf.getCompare());return new ep(o,rp(t),new Zf({".priority":a},{".priority":Kf}))}return new ep(o,rp(t),Zf.Default)}!function(e){Hf=e}(rp);var ip=function(e){Ni(n,e);var t=zi(n);function n(e){var r;return ut(this,n),(r=t.call(this)).indexPath_=e,ws(!gf(e)&&".priority"!==uf(e),"Can't create PathIndex with empty path or .priority key"),r}return ht(n,[{key:"extractChild",value:function(e){return e.getChild(this.indexPath_)}},{key:"isDefinedOn",value:function(e){return!e.getChild(this.indexPath_).isEmpty()}},{key:"compare",value:function(e,t){var n=this.extractChild(e.node),r=this.extractChild(t.node),i=n.compareTo(r);return 0===i?Ch(e.name,t.name):i}},{key:"makePost",value:function(e,t){var n=rp(e),r=ep.EMPTY_NODE.updateChild(this.indexPath_,n);return new Af(t,r)}},{key:"maxPost",value:function(){var e=ep.EMPTY_NODE.updateChild(this.indexPath_,tp);return new Af(Sh,e)}},{key:"toString",value:function(){return pf(this.indexPath_,0).join("/")}}]),n}(Ef),op=function(e){Ni(n,e);var t=zi(n);function n(){return ut(this,n),t.apply(this,arguments)}return ht(n,[{key:"compare",value:function(e,t){var n=e.node.compareTo(t.node);return 0===n?Ch(e.name,t.name):n}},{key:"isDefinedOn",value:function(e){return!0}},{key:"indexedValueChanged",value:function(e,t){return!e.equals(t)}},{key:"minPost",value:function(){return Af.MIN}},{key:"maxPost",value:function(){return Af.MAX}},{key:"makePost",value:function(e,t){var n=rp(e);return new Af(t,n)}},{key:"toString",value:function(){return".value"}}]),n}(Ef),ap=new op;function sp(e){return{type:"value",snapshotNode:e}}function lp(e,t){return{type:"child_added",snapshotNode:t,childName:e}}function cp(e,t){return{type:"child_removed",snapshotNode:t,childName:e}}function up(e,t,n){return{type:"child_changed",snapshotNode:t,childName:e,oldSnap:n}}var dp=function(){function e(t){ut(this,e),this.index_=t}return ht(e,[{key:"updateChild",value:function(e,t,n,r,i,o){ws(e.isIndexed(this.index_),"A node must be indexed if only a child is updated");var a=e.getImmediateChild(t);return a.getChild(r).equals(n.getChild(r))&&a.isEmpty()===n.isEmpty()?e:(null!=o&&(n.isEmpty()?e.hasChild(t)?o.trackChildChange(cp(t,a)):ws(e.isLeafNode(),"A child remove without an old child only makes sense on a leaf node"):a.isEmpty()?o.trackChildChange(lp(t,n)):o.trackChildChange(up(t,n,a))),e.isLeafNode()&&n.isEmpty()?e:e.updateImmediateChild(t,n).withIndex(this.index_))}},{key:"updateFullNode",value:function(e,t,n){return null!=n&&(e.isLeafNode()||e.forEachChild(Kf,(function(e,r){t.hasChild(e)||n.trackChildChange(cp(e,r))})),t.isLeafNode()||t.forEachChild(Kf,(function(t,r){if(e.hasChild(t)){var i=e.getImmediateChild(t);i.equals(r)||n.trackChildChange(up(t,r,i))}else n.trackChildChange(lp(t,r))}))),t.withIndex(this.index_)}},{key:"updatePriority",value:function(e,t){return e.isEmpty()?ep.EMPTY_NODE:e.updatePriority(t)}},{key:"filtersNodes",value:function(){return!1}},{key:"getIndexedFilter",value:function(){return this}},{key:"getIndex",value:function(){return this.index_}}]),e}(),hp=function(){function e(t){ut(this,e),this.indexedFilter_=new dp(t.getIndex()),this.index_=t.getIndex(),this.startPost_=e.getStartPost_(t),this.endPost_=e.getEndPost_(t),this.startIsInclusive_=!t.startAfterSet_,this.endIsInclusive_=!t.endBeforeSet_}return ht(e,[{key:"getStartPost",value:function(){return this.startPost_}},{key:"getEndPost",value:function(){return this.endPost_}},{key:"matches",value:function(e){var t=this.startIsInclusive_?this.index_.compare(this.getStartPost(),e)<=0:this.index_.compare(this.getStartPost(),e)<0,n=this.endIsInclusive_?this.index_.compare(e,this.getEndPost())<=0:this.index_.compare(e,this.getEndPost())<0;return t&&n}},{key:"updateChild",value:function(e,t,n,r,i,o){return this.matches(new Af(t,n))||(n=ep.EMPTY_NODE),this.indexedFilter_.updateChild(e,t,n,r,i,o)}},{key:"updateFullNode",value:function(e,t,n){t.isLeafNode()&&(t=ep.EMPTY_NODE);var r=t.withIndex(this.index_);r=r.updatePriority(ep.EMPTY_NODE);var i=this;return t.forEachChild(Kf,(function(e,t){i.matches(new Af(e,t))||(r=r.updateImmediateChild(e,ep.EMPTY_NODE))})),this.indexedFilter_.updateFullNode(e,r,n)}},{key:"updatePriority",value:function(e,t){return e}},{key:"filtersNodes",value:function(){return!0}},{key:"getIndexedFilter",value:function(){return this.indexedFilter_}},{key:"getIndex",value:function(){return this.index_}}],[{key:"getStartPost_",value:function(e){if(e.hasStart()){var t=e.getIndexStartName();return e.getIndex().makePost(e.getIndexStartValue(),t)}return e.getIndex().minPost()}},{key:"getEndPost_",value:function(e){if(e.hasEnd()){var t=e.getIndexEndName();return e.getIndex().makePost(e.getIndexEndValue(),t)}return e.getIndex().maxPost()}}]),e}(),fp=function(){function e(t){var n=this;ut(this,e),this.withinDirectionalStart=function(e){return n.reverse_?n.withinEndPost(e):n.withinStartPost(e)},this.withinDirectionalEnd=function(e){return n.reverse_?n.withinStartPost(e):n.withinEndPost(e)},this.withinStartPost=function(e){var t=n.index_.compare(n.rangedFilter_.getStartPost(),e);return n.startIsInclusive_?t<=0:t<0},this.withinEndPost=function(e){var t=n.index_.compare(e,n.rangedFilter_.getEndPost());return n.endIsInclusive_?t<=0:t<0},this.rangedFilter_=new hp(t),this.index_=t.getIndex(),this.limit_=t.getLimit(),this.reverse_=!t.isViewFromLeft(),this.startIsInclusive_=!t.startAfterSet_,this.endIsInclusive_=!t.endBeforeSet_}return ht(e,[{key:"updateChild",value:function(e,t,n,r,i,o){return this.rangedFilter_.matches(new Af(t,n))||(n=ep.EMPTY_NODE),e.getImmediateChild(t).equals(n)?e:e.numChildren()<this.limit_?this.rangedFilter_.getIndexedFilter().updateChild(e,t,n,r,i,o):this.fullLimitUpdateChild_(e,t,n,i,o)}},{key:"updateFullNode",value:function(e,t,n){var r;if(t.isLeafNode()||t.isEmpty())r=ep.EMPTY_NODE.withIndex(this.index_);else if(2*this.limit_<t.numChildren()&&t.isIndexed(this.index_)){var i;r=ep.EMPTY_NODE.withIndex(this.index_),i=this.reverse_?t.getReverseIteratorFrom(this.rangedFilter_.getEndPost(),this.index_):t.getIteratorFrom(this.rangedFilter_.getStartPost(),this.index_);for(var o=0;i.hasNext()&&o<this.limit_;){var a=i.getNext();if(this.withinDirectionalStart(a)){if(!this.withinDirectionalEnd(a))break;r=r.updateImmediateChild(a.name,a.node),o++}}}else{var s;r=(r=t.withIndex(this.index_)).updatePriority(ep.EMPTY_NODE),s=this.reverse_?r.getReverseIterator(this.index_):r.getIterator(this.index_);for(var l=0;s.hasNext();){var c=s.getNext();l<this.limit_&&this.withinDirectionalStart(c)&&this.withinDirectionalEnd(c)?l++:r=r.updateImmediateChild(c.name,ep.EMPTY_NODE)}}return this.rangedFilter_.getIndexedFilter().updateFullNode(e,r,n)}},{key:"updatePriority",value:function(e,t){return e}},{key:"filtersNodes",value:function(){return!0}},{key:"getIndexedFilter",value:function(){return this.rangedFilter_.getIndexedFilter()}},{key:"getIndex",value:function(){return this.index_}},{key:"fullLimitUpdateChild_",value:function(e,t,n,r,i){var o;if(this.reverse_){var a=this.index_.getCompare();o=function(e,t){return a(t,e)}}else o=this.index_.getCompare();var s=e;ws(s.numChildren()===this.limit_,"");var l=new Af(t,n),c=this.reverse_?s.getFirstChild(this.index_):s.getLastChild(this.index_),u=this.rangedFilter_.matches(l);if(s.hasChild(t)){for(var d=s.getImmediateChild(t),h=r.getChildAfterChild(this.index_,c,this.reverse_);null!=h&&(h.name===t||s.hasChild(h.name));)h=r.getChildAfterChild(this.index_,h,this.reverse_);var f=null==h?1:o(h,l);if(u&&!n.isEmpty()&&f>=0)return null!=i&&i.trackChildChange(up(t,n,d)),s.updateImmediateChild(t,n);null!=i&&i.trackChildChange(cp(t,d));var p=s.updateImmediateChild(t,ep.EMPTY_NODE);return null!=h&&this.rangedFilter_.matches(h)?(null!=i&&i.trackChildChange(lp(h.name,h.node)),p.updateImmediateChild(h.name,h.node)):p}return n.isEmpty()?e:u&&o(c,l)>=0?(null!=i&&(i.trackChildChange(cp(c.name,c.node)),i.trackChildChange(lp(t,n))),s.updateImmediateChild(t,n).updateImmediateChild(c.name,ep.EMPTY_NODE)):e}}]),e}(),pp=function(){function e(){ut(this,e),this.limitSet_=!1,this.startSet_=!1,this.startNameSet_=!1,this.startAfterSet_=!1,this.endSet_=!1,this.endNameSet_=!1,this.endBeforeSet_=!1,this.limit_=0,this.viewFrom_="",this.indexStartValue_=null,this.indexStartName_="",this.indexEndValue_=null,this.indexEndName_="",this.index_=Kf}return ht(e,[{key:"hasStart",value:function(){return this.startSet_}},{key:"isViewFromLeft",value:function(){return""===this.viewFrom_?this.startSet_:"l"===this.viewFrom_}},{key:"getIndexStartValue",value:function(){return ws(this.startSet_,"Only valid if start has been set"),this.indexStartValue_}},{key:"getIndexStartName",value:function(){return ws(this.startSet_,"Only valid if start has been set"),this.startNameSet_?this.indexStartName_:kh}},{key:"hasEnd",value:function(){return this.endSet_}},{key:"getIndexEndValue",value:function(){return ws(this.endSet_,"Only valid if end has been set"),this.indexEndValue_}},{key:"getIndexEndName",value:function(){return ws(this.endSet_,"Only valid if end has been set"),this.endNameSet_?this.indexEndName_:Sh}},{key:"hasLimit",value:function(){return this.limitSet_}},{key:"hasAnchoredLimit",value:function(){return this.limitSet_&&""!==this.viewFrom_}},{key:"getLimit",value:function(){return ws(this.limitSet_,"Only valid if limit has been set"),this.limit_}},{key:"getIndex",value:function(){return this.index_}},{key:"loadsAllData",value:function(){return!(this.startSet_||this.endSet_||this.limitSet_)}},{key:"isDefault",value:function(){return this.loadsAllData()&&this.index_===Kf}},{key:"copy",value:function(){var t=new e;return t.limitSet_=this.limitSet_,t.limit_=this.limit_,t.startSet_=this.startSet_,t.startAfterSet_=this.startAfterSet_,t.indexStartValue_=this.indexStartValue_,t.startNameSet_=this.startNameSet_,t.indexStartName_=this.indexStartName_,t.endSet_=this.endSet_,t.endBeforeSet_=this.endBeforeSet_,t.indexEndValue_=this.indexEndValue_,t.endNameSet_=this.endNameSet_,t.indexEndName_=this.indexEndName_,t.index_=this.index_,t.viewFrom_=this.viewFrom_,t}}]),e}();function mp(e){var t,n={};if(e.isDefault())return n;if(e.index_===Kf?t="$priority":e.index_===ap?t="$value":e.index_===If?t="$key":(ws(e.index_ instanceof ip,"Unrecognized index type!"),t=e.index_.toString()),n.orderBy=Vs(t),e.startSet_){var r=e.startAfterSet_?"startAfter":"startAt";n[r]=Vs(e.indexStartValue_),e.startNameSet_&&(n[r]+=","+Vs(e.indexStartName_))}if(e.endSet_){var i=e.endBeforeSet_?"endBefore":"endAt";n[i]=Vs(e.indexEndValue_),e.endNameSet_&&(n[i]+=","+Vs(e.indexEndName_))}return e.limitSet_&&(e.isViewFromLeft()?n.limitToFirst=e.limit_:n.limitToLast=e.limit_),n}function vp(e){var t={};if(e.startSet_&&(t.sp=e.indexStartValue_,e.startNameSet_&&(t.sn=e.indexStartName_),t.sin=!e.startAfterSet_),e.endSet_&&(t.ep=e.indexEndValue_,e.endNameSet_&&(t.en=e.indexEndName_),t.ein=!e.endBeforeSet_),e.limitSet_){t.l=e.limit_;var n=e.viewFrom_;""===n&&(n=e.isViewFromLeft()?"l":"r"),t.vf=n}return e.index_!==Kf&&(t.i=e.index_.toString()),t}var gp=function(e){Ni(n,e);var t=zi(n);function n(e,r,i,o){var a;return ut(this,n),(a=t.call(this)).repoInfo_=e,a.onDataUpdate_=r,a.authTokenProvider_=i,a.appCheckTokenProvider_=o,a.log_=vh("p:rest:"),a.listens_={},a}return ht(n,[{key:"reportStats",value:function(e){throw new Error("Method not implemented.")}},{key:"listen",value:function(e,t,r,i){var o=this,a=e._path.toString();this.log_("Listen called for "+a+" "+e._queryIdentifier);var s=n.getListenId_(e,r),l={};this.listens_[s]=l;var c=mp(e._queryParams);this.restRequest_(a+".json",c,(function(e,t){var n=t;(404===e&&(n=null,e=null),null===e&&o.onDataUpdate_(a,n,!1,r),Ks(o.listens_,s)===l)&&i(e?401===e?"permission_denied":"rest_error:"+e:"ok",null)}))}},{key:"unlisten",value:function(e,t){var r=n.getListenId_(e,t);delete this.listens_[r]}},{key:"get",value:function(e){var t=this,n=mp(e._queryParams),r=e._path.toString(),i=new js;return this.restRequest_(r+".json",n,(function(e,n){var o=n;404===e&&(o=null,e=null),null===e?(t.onDataUpdate_(r,o,!1,null),i.resolve(o)):i.reject(new Error(o))})),i.promise}},{key:"refreshAuthToken",value:function(e){}},{key:"restRequest_",value:function(e){var t=this,n=arguments.length>1&&void 0!==arguments[1]?arguments[1]:{},r=arguments.length>2?arguments[2]:void 0;return n.format="export",Promise.all([this.authTokenProvider_.getToken(!1),this.appCheckTokenProvider_.getToken(!1)]).then((function(i){var o=We(i,2),a=o[0],s=o[1];a&&a.accessToken&&(n.auth=a.accessToken),s&&s.token&&(n.ac=s.token);var l=(t.repoInfo_.secure?"https://":"http://")+t.repoInfo_.host+e+"?ns="+t.repoInfo_.namespace+function(e){for(var t=[],n=function(){var e=We(i[r],2),n=e[0],o=e[1];Array.isArray(o)?o.forEach((function(e){t.push(encodeURIComponent(n)+"="+encodeURIComponent(e))})):t.push(encodeURIComponent(n)+"="+encodeURIComponent(o))},r=0,i=Object.entries(e);r<i.length;r++)n();return t.length?"&"+t.join("&"):""}(n);t.log_("Sending REST request for "+l);var c=new XMLHttpRequest;c.onreadystatechange=function(){if(r&&4===c.readyState){t.log_("REST Response for "+l+" received. status:",c.status,"response:",c.responseText);var e=null;if(c.status>=200&&c.status<300){try{e=qs(c.responseText)}catch(gw){bh("Failed to parse JSON response for "+l+": "+c.responseText)}r(null,e)}else 401!==c.status&&404!==c.status&&bh("Got unsuccessful REST response for "+l+" Status: "+c.status),r(c.status);r=null}},c.open("GET",l,!0),c.send()}))}}],[{key:"getListenId_",value:function(e,t){return void 0!==t?"tag$"+t:(ws(e._queryParams.isDefault(),"should have a tag if it's not a default query."),e._path.toString())}}]),n}(nf),yp=function(){function e(){ut(this,e),this.rootNode_=ep.EMPTY_NODE}return ht(e,[{key:"getNode",value:function(e){return this.rootNode_.getChild(e)}},{key:"updateSnapshot",value:function(e,t){this.rootNode_=this.rootNode_.updateChild(e,t)}}]),e}();function bp(){return{value:null,children:new Map}}function wp(e,t,n){if(gf(t))e.value=n,e.children.clear();else if(null!==e.value)e.value=e.value.updateChild(t,n);else{var r=uf(t);e.children.has(r)||e.children.set(r,bp()),wp(e.children.get(r),t=hf(t),n)}}function kp(e,t,n){null!==e.value?n(t,e.value):function(e,t){e.children.forEach((function(e,n){t(n,e)}))}(e,(function(e,r){kp(r,new lf(t.toString()+"/"+e),n)}))}var Sp,Cp=function(){function e(t){ut(this,e),this.collection_=t,this.last_=null}return ht(e,[{key:"get",value:function(){var e=this.collection_.get(),t=Object.assign({},e);return this.last_&&Ah(this.last_,(function(e,n){t[e]=t[e]-n})),this.last_=e,t}}]),e}(),_p=function(){function e(t,n){ut(this,e),this.server_=n,this.statsToReport_={},this.statsListener_=new Cp(t);var r=1e4+2e4*Math.random();Rh(this.reportStats_.bind(this),Math.floor(r))}return ht(e,[{key:"reportStats_",value:function(){var e=this,t=this.statsListener_.get(),n={},r=!1;Ah(t,(function(t,i){i>0&&Gs(e.statsToReport_,t)&&(n[t]=i,r=!0)})),r&&this.server_.reportStats(n),Rh(this.reportStats_.bind(this),Math.floor(2*Math.random()*3e5))}}]),e}();function xp(e){return{fromUser:!1,fromServer:!0,queryId:e,tagged:!0}}!function(e){e[e.OVERWRITE=0]="OVERWRITE",e[e.MERGE=1]="MERGE",e[e.ACK_USER_WRITE=2]="ACK_USER_WRITE",e[e.LISTEN_COMPLETE=3]="LISTEN_COMPLETE"}(Sp||(Sp={}));var Tp,Pp=function(){function e(t,n,r){ut(this,e),this.path=t,this.affectedTree=n,this.revert=r,this.type=Sp.ACK_USER_WRITE,this.source={fromUser:!0,fromServer:!1,queryId:null,tagged:!1}}return ht(e,[{key:"operationForChild",value:function(t){if(gf(this.path)){if(null!=this.affectedTree.value)return ws(this.affectedTree.children.isEmpty(),"affectedTree should not have overlapping affected paths."),this;var n=this.affectedTree.subtree(new lf(t));return new e(cf(),n,this.revert)}return ws(uf(this.path)===t,"operationForChild called for unrelated child."),new e(hf(this.path),this.affectedTree,this.revert)}}]),e}(),Ap=function(){function e(t,n){ut(this,e),this.source=t,this.path=n,this.type=Sp.LISTEN_COMPLETE}return ht(e,[{key:"operationForChild",value:function(t){return gf(this.path)?new e(this.source,cf()):new e(this.source,hf(this.path))}}]),e}(),Ep=function(){function e(t,n,r){ut(this,e),this.source=t,this.path=n,this.snap=r,this.type=Sp.OVERWRITE}return ht(e,[{key:"operationForChild",value:function(t){return gf(this.path)?new e(this.source,cf(),this.snap.getImmediateChild(t)):new e(this.source,hf(this.path),this.snap)}}]),e}(),Mp=function(){function e(t,n,r){ut(this,e),this.source=t,this.path=n,this.children=r,this.type=Sp.MERGE}return ht(e,[{key:"operationForChild",value:function(t){if(gf(this.path)){var n=this.children.subtree(new lf(t));return n.isEmpty()?null:n.value?new Ep(this.source,cf(),n.value):new e(this.source,cf(),n)}return ws(uf(this.path)===t,"Can't get a merge for a child not on the path of the operation"),new e(this.source,hf(this.path),this.children)}},{key:"toString",value:function(){return"Operation("+this.path+": "+this.source.toString()+" merge: "+this.children.toString()+")"}}]),e}(),Ip=function(){function e(t,n,r){ut(this,e),this.node_=t,this.fullyInitialized_=n,this.filtered_=r}return ht(e,[{key:"isFullyInitialized",value:function(){return this.fullyInitialized_}},{key:"isFiltered",value:function(){return this.filtered_}},{key:"isCompleteForPath",value:function(e){if(gf(e))return this.isFullyInitialized()&&!this.filtered_;var t=uf(e);return this.isCompleteForChild(t)}},{key:"isCompleteForChild",value:function(e){return this.isFullyInitialized()&&!this.filtered_||this.node_.hasChild(e)}},{key:"getNode",value:function(){return this.node_}}]),e}(),Op=ht((function e(t){ut(this,e),this.query_=t,this.index_=this.query_._queryParams.getIndex()}));function Rp(e,t,n,r,i,o){var a=r.filter((function(e){return e.type===n}));a.sort((function(t,n){return function(e,t,n){if(null==t.childName||null==n.childName)throw ks("Should only compare child_ events.");var r=new Af(t.childName,t.snapshotNode),i=new Af(n.childName,n.snapshotNode);return e.index_.compare(r,i)}(e,t,n)})),a.forEach((function(n){var r=function(e,t,n){return"value"===t.type||"child_removed"===t.type||(t.prevName=n.getPredecessorChildName(t.childName,t.snapshotNode,e.index_)),t}(e,n,o);i.forEach((function(i){i.respondsTo(n.type)&&t.push(i.createEvent(r,e.query_))}))}))}function Np(e,t){return{eventCache:e,serverCache:t}}function jp(e,t,n,r){return Np(new Ip(t,n,r),e.serverCache)}function Dp(e,t,n,r){return Np(e.eventCache,new Ip(t,n,r))}function Lp(e){return e.eventCache.isFullyInitialized()?e.eventCache.getNode():null}function zp(e){return e.serverCache.isFullyInitialized()?e.serverCache.getNode():null}var Bp=function(){function e(t){var n=arguments.length>1&&void 0!==arguments[1]?arguments[1]:(Tp||(Tp=new Df(_h)),Tp);ut(this,e),this.value=t,this.children=n}return ht(e,[{key:"isEmpty",value:function(){return null===this.value&&this.children.isEmpty()}},{key:"findRootMostMatchingPathAndValue",value:function(e,t){if(null!=this.value&&t(this.value))return{path:cf(),value:this.value};if(gf(e))return null;var n=uf(e),r=this.children.get(n);if(null!==r){var i=r.findRootMostMatchingPathAndValue(hf(e),t);return null!=i?{path:vf(new lf(n),i.path),value:i.value}:null}return null}},{key:"findRootMostValueAndPath",value:function(e){return this.findRootMostMatchingPathAndValue(e,(function(){return!0}))}},{key:"subtree",value:function(t){if(gf(t))return this;var n=uf(t),r=this.children.get(n);return null!==r?r.subtree(hf(t)):new e(null)}},{key:"set",value:function(t,n){if(gf(t))return new e(n,this.children);var r=uf(t),i=(this.children.get(r)||new e(null)).set(hf(t),n),o=this.children.insert(r,i);return new e(this.value,o)}},{key:"remove",value:function(t){if(gf(t))return this.children.isEmpty()?new e(null):new e(null,this.children);var n=uf(t),r=this.children.get(n);if(r){var i,o=r.remove(hf(t));return i=o.isEmpty()?this.children.remove(n):this.children.insert(n,o),null===this.value&&i.isEmpty()?new e(null):new e(this.value,i)}return this}},{key:"get",value:function(e){if(gf(e))return this.value;var t=uf(e),n=this.children.get(t);return n?n.get(hf(e)):null}},{key:"setTree",value:function(t,n){if(gf(t))return n;var r,i=uf(t),o=(this.children.get(i)||new e(null)).setTree(hf(t),n);return r=o.isEmpty()?this.children.remove(i):this.children.insert(i,o),new e(this.value,r)}},{key:"fold",value:function(e){return this.fold_(cf(),e)}},{key:"fold_",value:function(e,t){var n={};return this.children.inorderTraversal((function(r,i){n[r]=i.fold_(vf(e,r),t)})),t(e,this.value,n)}},{key:"findOnPath",value:function(e,t){return this.findOnPath_(e,cf(),t)}},{key:"findOnPath_",value:function(e,t,n){var r=!!this.value&&n(t,this.value);if(r)return r;if(gf(e))return null;var i=uf(e),o=this.children.get(i);return o?o.findOnPath_(hf(e),vf(t,i),n):null}},{key:"foreachOnPath",value:function(e,t){return this.foreachOnPath_(e,cf(),t)}},{key:"foreachOnPath_",value:function(t,n,r){if(gf(t))return this;this.value&&r(n,this.value);var i=uf(t),o=this.children.get(i);return o?o.foreachOnPath_(hf(t),vf(n,i),r):new e(null)}},{key:"foreach",value:function(e){this.foreach_(cf(),e)}},{key:"foreach_",value:function(e,t){this.children.inorderTraversal((function(n,r){r.foreach_(vf(e,n),t)})),this.value&&t(e,this.value)}},{key:"foreachChild",value:function(e){this.children.inorderTraversal((function(t,n){n.value&&e(t,n.value)}))}}],[{key:"fromObject",value:function(t){var n=new e(null);return Ah(t,(function(e,t){n=n.set(new lf(e),t)})),n}}]),e}(),Hp=function(){function e(t){ut(this,e),this.writeTree_=t}return ht(e,null,[{key:"empty",value:function(){return new e(new Bp(null))}}]),e}();function Fp(e,t,n){if(gf(t))return new Hp(new Bp(n));var r=e.writeTree_.findRootMostValueAndPath(t);if(null!=r){var i=r.path,o=r.value,a=yf(i,t);return o=o.updateChild(a,n),new Hp(e.writeTree_.set(i,o))}var s=new Bp(n),l=e.writeTree_.setTree(t,s);return new Hp(l)}function Up(e,t,n){var r=e;return Ah(n,(function(e,n){r=Fp(r,vf(t,e),n)})),r}function Wp(e,t){if(gf(t))return Hp.empty();var n=e.writeTree_.setTree(t,new Bp(null));return new Hp(n)}function qp(e,t){return null!=Vp(e,t)}function Vp(e,t){var n=e.writeTree_.findRootMostValueAndPath(t);return null!=n?e.writeTree_.get(n.path).getChild(yf(n.path,t)):null}function Jp(e){var t=[],n=e.writeTree_.value;return null!=n?n.isLeafNode()||n.forEachChild(Kf,(function(e,n){t.push(new Af(e,n))})):e.writeTree_.children.inorderTraversal((function(e,n){null!=n.value&&t.push(new Af(e,n.value))})),t}function Gp(e,t){if(gf(t))return e;var n=Vp(e,t);return new Hp(null!=n?new Bp(n):e.writeTree_.subtree(t))}function Kp(e){return e.writeTree_.isEmpty()}function Yp(e,t){return Qp(cf(),e.writeTree_,t)}function Qp(e,t,n){if(null!=t.value)return n.updateChild(e,t.value);var r=null;return t.children.inorderTraversal((function(t,i){".priority"===t?(ws(null!==i.value,"Priority writes must always be leaf nodes"),r=i.value):n=Qp(vf(e,t),i,n)})),n.getChild(e).isEmpty()||null===r||(n=n.updateChild(vf(e,".priority"),r)),n}function Xp(e,t){return um(t,e)}function $p(e,t){var n=e.allWrites.findIndex((function(e){return e.writeId===t}));ws(n>=0,"removeWrite called with nonexistent writeId.");var r=e.allWrites[n];e.allWrites.splice(n,1);for(var i=r.visible,o=!1,a=e.allWrites.length-1;i&&a>=0;){var s=e.allWrites[a];s.visible&&(a>=n&&Zp(s,r.path)?i=!1:wf(r.path,s.path)&&(o=!0)),a--}if(i){if(o)return function(e){e.visibleWrites=tm(e.allWrites,em,cf()),e.allWrites.length>0?e.lastWriteId=e.allWrites[e.allWrites.length-1].writeId:e.lastWriteId=-1}(e),!0;r.snap?e.visibleWrites=Wp(e.visibleWrites,r.path):Ah(r.children,(function(t){e.visibleWrites=Wp(e.visibleWrites,vf(r.path,t))}));return!0}return!1}function Zp(e,t){if(e.snap)return wf(e.path,t);for(var n in e.children)if(e.children.hasOwnProperty(n)&&wf(vf(e.path,n),t))return!0;return!1}function em(e){return e.visible}function tm(e,t,n){for(var r=Hp.empty(),i=0;i<e.length;++i){var o=e[i];if(t(o)){var a=o.path,s=void 0;if(o.snap)wf(n,a)?r=Fp(r,s=yf(n,a),o.snap):wf(a,n)&&(s=yf(a,n),r=Fp(r,cf(),o.snap.getChild(s)));else{if(!o.children)throw ks("WriteRecord should have .snap or .children");if(wf(n,a))r=Up(r,s=yf(n,a),o.children);else if(wf(a,n))if(gf(s=yf(a,n)))r=Up(r,cf(),o.children);else{var l=Ks(o.children,uf(s));if(l){var c=l.getChild(hf(s));r=Fp(r,cf(),c)}}}}}return r}function nm(e,t,n,r,i){if(r||i){var o=Gp(e.visibleWrites,t);if(!i&&Kp(o))return n;if(i||null!=n||qp(o,cf())){return Yp(tm(e.allWrites,(function(e){return(e.visible||i)&&(!r||!~r.indexOf(e.writeId))&&(wf(e.path,t)||wf(t,e.path))}),t),n||ep.EMPTY_NODE)}return null}var a=Vp(e.visibleWrites,t);if(null!=a)return a;var s=Gp(e.visibleWrites,t);return Kp(s)?n:null!=n||qp(s,cf())?Yp(s,n||ep.EMPTY_NODE):null}function rm(e,t,n,r){return nm(e.writeTree,e.treePath,t,n,r)}function im(e,t){return function(e,t,n){var r=ep.EMPTY_NODE,i=Vp(e.visibleWrites,t);if(i)return i.isLeafNode()||i.forEachChild(Kf,(function(e,t){r=r.updateImmediateChild(e,t)})),r;if(n){var o=Gp(e.visibleWrites,t);return n.forEachChild(Kf,(function(e,t){var n=Yp(Gp(o,new lf(e)),t);r=r.updateImmediateChild(e,n)})),Jp(o).forEach((function(e){r=r.updateImmediateChild(e.name,e.node)})),r}return Jp(Gp(e.visibleWrites,t)).forEach((function(e){r=r.updateImmediateChild(e.name,e.node)})),r}(e.writeTree,e.treePath,t)}function om(e,t,n,r){return function(e,t,n,r,i){ws(r||i,"Either existingEventSnap or existingServerSnap must exist");var o=vf(t,n);if(qp(e.visibleWrites,o))return null;var a=Gp(e.visibleWrites,o);return Kp(a)?i.getChild(n):Yp(a,i.getChild(n))}(e.writeTree,e.treePath,t,n,r)}function am(e,t){return function(e,t){return Vp(e.visibleWrites,t)}(e.writeTree,vf(e.treePath,t))}function sm(e,t,n,r,i,o){return function(e,t,n,r,i,o,a){var s,l=Gp(e.visibleWrites,t),c=Vp(l,cf());if(null!=c)s=c;else{if(null==n)return[];s=Yp(l,n)}if((s=s.withIndex(a)).isEmpty()||s.isLeafNode())return[];for(var u=[],d=a.getCompare(),h=o?s.getReverseIteratorFrom(r,a):s.getIteratorFrom(r,a),f=h.getNext();f&&u.length<i;)0!==d(f,r)&&u.push(f),f=h.getNext();return u}(e.writeTree,e.treePath,t,n,r,i,o)}function lm(e,t,n){return function(e,t,n,r){var i=vf(t,n),o=Vp(e.visibleWrites,i);return null!=o?o:r.isCompleteForChild(n)?Yp(Gp(e.visibleWrites,i),r.getNode().getImmediateChild(n)):null}(e.writeTree,e.treePath,t,n)}function cm(e,t){return um(vf(e.treePath,t),e.writeTree)}function um(e,t){return{treePath:e,writeTree:t}}var dm=function(){function e(){ut(this,e),this.changeMap=new Map}return ht(e,[{key:"trackChildChange",value:function(e){var t=e.type,n=e.childName;ws("child_added"===t||"child_changed"===t||"child_removed"===t,"Only child changes supported for tracking"),ws(".priority"!==n,"Only non-priority child changes can be tracked.");var r=this.changeMap.get(n);if(r){var i=r.type;if("child_added"===t&&"child_removed"===i)this.changeMap.set(n,up(n,e.snapshotNode,r.snapshotNode));else if("child_removed"===t&&"child_added"===i)this.changeMap.delete(n);else if("child_removed"===t&&"child_changed"===i)this.changeMap.set(n,cp(n,r.oldSnap));else if("child_changed"===t&&"child_added"===i)this.changeMap.set(n,lp(n,e.snapshotNode));else{if("child_changed"!==t||"child_changed"!==i)throw ks("Illegal combination of changes: "+e+" occurred after "+r);this.changeMap.set(n,up(n,e.snapshotNode,r.oldSnap))}}else this.changeMap.set(n,e)}},{key:"getChanges",value:function(){return Array.from(this.changeMap.values())}}]),e}(),hm=new(function(){function e(){ut(this,e)}return ht(e,[{key:"getCompleteChild",value:function(e){return null}},{key:"getChildAfterChild",value:function(e,t,n){return null}}]),e}()),fm=function(){function e(t,n){var r=arguments.length>2&&void 0!==arguments[2]?arguments[2]:null;ut(this,e),this.writes_=t,this.viewCache_=n,this.optCompleteServerCache_=r}return ht(e,[{key:"getCompleteChild",value:function(e){var t=this.viewCache_.eventCache;if(t.isCompleteForChild(e))return t.getNode().getImmediateChild(e);var n=null!=this.optCompleteServerCache_?new Ip(this.optCompleteServerCache_,!0,!1):this.viewCache_.serverCache;return lm(this.writes_,e,n)}},{key:"getChildAfterChild",value:function(e,t,n){var r=null!=this.optCompleteServerCache_?this.optCompleteServerCache_:zp(this.viewCache_),i=sm(this.writes_,r,t,1,n,e);return 0===i.length?null:i[0]}}]),e}();function pm(e,t,n,r,i){var o,a,s=new dm;if(n.type===Sp.OVERWRITE){var l=n;l.source.fromUser?o=gm(e,t,l.path,l.snap,r,i,s):(ws(l.source.fromServer,"Unknown source."),a=l.source.tagged||t.serverCache.isFiltered()&&!gf(l.path),o=vm(e,t,l.path,l.snap,r,i,a,s))}else if(n.type===Sp.MERGE){var c=n;c.source.fromUser?o=function(e,t,n,r,i,o,a){var s=t;return r.foreach((function(r,l){var c=vf(n,r);ym(t,uf(c))&&(s=gm(e,s,c,l,i,o,a))})),r.foreach((function(r,l){var c=vf(n,r);ym(t,uf(c))||(s=gm(e,s,c,l,i,o,a))})),s}(e,t,c.path,c.children,r,i,s):(ws(c.source.fromServer,"Unknown source."),a=c.source.tagged||t.serverCache.isFiltered(),o=wm(e,t,c.path,c.children,r,i,a,s))}else if(n.type===Sp.ACK_USER_WRITE){var u=n;o=u.revert?function(e,t,n,r,i,o){var a;if(null!=am(r,n))return t;var s,l=new fm(r,t,i),c=t.eventCache.getNode();if(gf(n)||".priority"===uf(n)){var u;if(t.serverCache.isFullyInitialized())u=rm(r,zp(t));else{var d=t.serverCache.getNode();ws(d instanceof ep,"serverChildren would be complete if leaf node"),u=im(r,d)}s=e.filter.updateFullNode(c,u,o)}else{var h=uf(n),f=lm(r,h,t.serverCache);null==f&&t.serverCache.isCompleteForChild(h)&&(f=c.getImmediateChild(h)),(s=null!=f?e.filter.updateChild(c,h,f,hf(n),l,o):t.eventCache.getNode().hasChild(h)?e.filter.updateChild(c,h,ep.EMPTY_NODE,hf(n),l,o):c).isEmpty()&&t.serverCache.isFullyInitialized()&&(a=rm(r,zp(t))).isLeafNode()&&(s=e.filter.updateFullNode(s,a,o))}return a=t.serverCache.isFullyInitialized()||null!=am(r,cf()),jp(t,s,a,e.filter.filtersNodes())}(e,t,u.path,r,i,s):function(e,t,n,r,i,o,a){if(null!=am(i,n))return t;var s=t.serverCache.isFiltered(),l=t.serverCache;if(null!=r.value){if(gf(n)&&l.isFullyInitialized()||l.isCompleteForPath(n))return vm(e,t,n,l.getNode().getChild(n),i,o,s,a);if(gf(n)){var c=new Bp(null);return l.getNode().forEachChild(If,(function(e,t){c=c.set(new lf(e),t)})),wm(e,t,n,c,i,o,s,a)}return t}var u=new Bp(null);return r.foreach((function(e,t){var r=vf(n,e);l.isCompleteForPath(r)&&(u=u.set(e,l.getNode().getChild(r)))})),wm(e,t,n,u,i,o,s,a)}(e,t,u.path,u.affectedTree,r,i,s)}else{if(n.type!==Sp.LISTEN_COMPLETE)throw ks("Unknown operation type: "+n.type);o=function(e,t,n,r,i){var o=t.serverCache,a=Dp(t,o.getNode(),o.isFullyInitialized()||gf(n),o.isFiltered());return mm(e,a,n,r,hm,i)}(e,t,n.path,r,s)}var d=s.getChanges();return function(e,t,n){var r=t.eventCache;if(r.isFullyInitialized()){var i=r.getNode().isLeafNode()||r.getNode().isEmpty(),o=Lp(e);(n.length>0||!e.eventCache.isFullyInitialized()||i&&!r.getNode().equals(o)||!r.getNode().getPriority().equals(o.getPriority()))&&n.push(sp(Lp(t)))}}(t,o,d),{viewCache:o,changes:d}}function mm(e,t,n,r,i,o){var a,s,l=t.eventCache;if(null!=am(r,n))return t;if(gf(n))if(ws(t.serverCache.isFullyInitialized(),"If change path is empty, we must have complete server data"),t.serverCache.isFiltered()){var c=zp(t),u=im(r,c instanceof ep?c:ep.EMPTY_NODE);a=e.filter.updateFullNode(t.eventCache.getNode(),u,o)}else{var d=rm(r,zp(t));a=e.filter.updateFullNode(t.eventCache.getNode(),d,o)}else{var h=uf(n);if(".priority"===h){ws(1===df(n),"Can't have a priority with additional path components");var f=l.getNode(),p=om(r,n,f,s=t.serverCache.getNode());a=null!=p?e.filter.updatePriority(f,p):l.getNode()}else{var m,v=hf(n);if(l.isCompleteForChild(h)){s=t.serverCache.getNode();var g=om(r,n,l.getNode(),s);m=null!=g?l.getNode().getImmediateChild(h).updateChild(v,g):l.getNode().getImmediateChild(h)}else m=lm(r,h,t.serverCache);a=null!=m?e.filter.updateChild(l.getNode(),h,m,v,i,o):l.getNode()}}return jp(t,a,l.isFullyInitialized()||gf(n),e.filter.filtersNodes())}function vm(e,t,n,r,i,o,a,s){var l,c=t.serverCache,u=a?e.filter:e.filter.getIndexedFilter();if(gf(n))l=u.updateFullNode(c.getNode(),r,null);else if(u.filtersNodes()&&!c.isFiltered()){var d=c.getNode().updateChild(n,r);l=u.updateFullNode(c.getNode(),d,null)}else{var h=uf(n);if(!c.isCompleteForPath(n)&&df(n)>1)return t;var f=hf(n),p=c.getNode().getImmediateChild(h).updateChild(f,r);l=".priority"===h?u.updatePriority(c.getNode(),p):u.updateChild(c.getNode(),h,p,f,hm,null)}var m=Dp(t,l,c.isFullyInitialized()||gf(n),u.filtersNodes());return mm(e,m,n,i,new fm(i,m,o),s)}function gm(e,t,n,r,i,o,a){var s,l,c=t.eventCache,u=new fm(i,t,o);if(gf(n))l=e.filter.updateFullNode(t.eventCache.getNode(),r,a),s=jp(t,l,!0,e.filter.filtersNodes());else{var d=uf(n);if(".priority"===d)l=e.filter.updatePriority(t.eventCache.getNode(),r),s=jp(t,l,c.isFullyInitialized(),c.isFiltered());else{var h,f=hf(n),p=c.getNode().getImmediateChild(d);if(gf(f))h=r;else{var m=u.getCompleteChild(d);h=null!=m?".priority"===ff(f)&&m.getChild(mf(f)).isEmpty()?m:m.updateChild(f,r):ep.EMPTY_NODE}if(p.equals(h))s=t;else s=jp(t,e.filter.updateChild(c.getNode(),d,h,f,u,a),c.isFullyInitialized(),e.filter.filtersNodes())}}return s}function ym(e,t){return e.eventCache.isCompleteForChild(t)}function bm(e,t,n){return n.foreach((function(e,n){t=t.updateChild(e,n)})),t}function wm(e,t,n,r,i,o,a,s){if(t.serverCache.getNode().isEmpty()&&!t.serverCache.isFullyInitialized())return t;var l,c=t;l=gf(n)?r:new Bp(null).setTree(n,r);var u=t.serverCache.getNode();return l.children.inorderTraversal((function(n,r){if(u.hasChild(n)){var l=bm(0,t.serverCache.getNode().getImmediateChild(n),r);c=vm(e,c,new lf(n),l,i,o,a,s)}})),l.children.inorderTraversal((function(n,r){var l=!t.serverCache.isCompleteForChild(n)&&null===r.value;if(!u.hasChild(n)&&!l){var d=bm(0,t.serverCache.getNode().getImmediateChild(n),r);c=vm(e,c,new lf(n),d,i,o,a,s)}})),c}var km,Sm=function(){function e(t,n){ut(this,e),this.query_=t,this.eventRegistrations_=[];var r,i=this.query_._queryParams,o=new dp(i.getIndex()),a=(r=i).loadsAllData()?new dp(r.getIndex()):r.hasLimit()?new fp(r):new hp(r);this.processor_=function(e){return{filter:e}}(a);var s=n.serverCache,l=n.eventCache,c=o.updateFullNode(ep.EMPTY_NODE,s.getNode(),null),u=a.updateFullNode(ep.EMPTY_NODE,l.getNode(),null),d=new Ip(c,s.isFullyInitialized(),o.filtersNodes()),h=new Ip(u,l.isFullyInitialized(),a.filtersNodes());this.viewCache_=Np(h,d),this.eventGenerator_=new Op(this.query_)}return ht(e,[{key:"query",get:function(){return this.query_}}]),e}();function Cm(e,t){var n=zp(e.viewCache_);return n&&(e.query._queryParams.loadsAllData()||!gf(t)&&!n.getImmediateChild(uf(t)).isEmpty())?n.getChild(t):null}function _m(e){return 0===e.eventRegistrations_.length}function xm(e,t,n){var r=[];if(n){ws(null==t,"A cancel should cancel all event registrations.");var i=e.query._path;e.eventRegistrations_.forEach((function(e){var t=e.createCancelEvent(n,i);t&&r.push(t)}))}if(t){for(var o=[],a=0;a<e.eventRegistrations_.length;++a){var s=e.eventRegistrations_[a];if(s.matches(t)){if(t.hasAnyCallback()){o=o.concat(e.eventRegistrations_.slice(a+1));break}}else o.push(s)}e.eventRegistrations_=o}else e.eventRegistrations_=[];return r}function Tm(e,t,n,r){t.type===Sp.MERGE&&null!==t.source.queryId&&(ws(zp(e.viewCache_),"We should always have a full cache before handling merges"),ws(Lp(e.viewCache_),"Missing event cache, even though we have a server cache"));var i,o,a=e.viewCache_,s=pm(e.processor_,a,t,n,r);return i=e.processor_,o=s.viewCache,ws(o.eventCache.getNode().isIndexed(i.filter.getIndex()),"Event snap not indexed"),ws(o.serverCache.getNode().isIndexed(i.filter.getIndex()),"Server snap not indexed"),ws(s.viewCache.serverCache.isFullyInitialized()||!a.serverCache.isFullyInitialized(),"Once a server snap is complete, it should never go back"),e.viewCache_=s.viewCache,Pm(e,s.changes,s.viewCache.eventCache.getNode(),null)}function Pm(e,t,n,r){var i=r?[r]:e.eventRegistrations_;return function(e,t,n,r){var i=[],o=[];return t.forEach((function(t){var n;"child_changed"===t.type&&e.index_.indexedValueChanged(t.oldSnap,t.snapshotNode)&&o.push((n=t.childName,{type:"child_moved",snapshotNode:t.snapshotNode,childName:n}))})),Rp(e,i,"child_removed",t,r,n),Rp(e,i,"child_added",t,r,n),Rp(e,i,"child_moved",o,r,n),Rp(e,i,"child_changed",t,r,n),Rp(e,i,"value",t,r,n),i}(e.eventGenerator_,t,n,i)}var Am,Em=ht((function e(){ut(this,e),this.views=new Map}));function Mm(e,t,n,r){var i=t.source.queryId;if(null!==i){var o=e.views.get(i);return ws(null!=o,"SyncTree gave us an op for an invalid query."),Tm(o,t,n,r)}var a,s=[],l=ps(e.views.values());try{for(l.s();!(a=l.n()).done;){var c=a.value;s=s.concat(Tm(c,t,n,r))}}catch(u){l.e(u)}finally{l.f()}return s}function Im(e,t,n,r,i){var o=t._queryIdentifier,a=e.views.get(o);if(!a){var s=rm(n,i?r:null),l=!1;s?l=!0:r instanceof ep?(s=im(n,r),l=!1):(s=ep.EMPTY_NODE,l=!1);var c=Np(new Ip(s,l,!1),new Ip(r,i,!1));return new Sm(t,c)}return a}function Om(e,t,n,r,i,o){var a=Im(e,t,r,i,o);return e.views.has(t._queryIdentifier)||e.views.set(t._queryIdentifier,a),function(e,t){e.eventRegistrations_.push(t)}(a,n),function(e,t){var n=e.viewCache_.eventCache,r=[];return n.getNode().isLeafNode()||n.getNode().forEachChild(Kf,(function(e,t){r.push(lp(e,t))})),n.isFullyInitialized()&&r.push(sp(n.getNode())),Pm(e,r,n.getNode(),t)}(a,n)}function Rm(e,t,n,r){var i=t._queryIdentifier,o=[],a=[],s=zm(e);if("default"===i){var l,c=ps(e.views.entries());try{for(c.s();!(l=c.n()).done;){var u=We(l.value,2),d=u[0],h=u[1];a=a.concat(xm(h,n,r)),_m(h)&&(e.views.delete(d),h.query._queryParams.loadsAllData()||o.push(h.query))}}catch(p){c.e(p)}finally{c.f()}}else{var f=e.views.get(i);f&&(a=a.concat(xm(f,n,r)),_m(f)&&(e.views.delete(i),f.query._queryParams.loadsAllData()||o.push(f.query)))}return s&&!zm(e)&&o.push(new(ws(km,"Reference.ts has not been loaded"),km)(t._repo,t._path)),{removed:o,events:a}}function Nm(e){var t,n=[],r=ps(e.views.values());try{for(r.s();!(t=r.n()).done;){var i=t.value;i.query._queryParams.loadsAllData()||n.push(i)}}catch(o){r.e(o)}finally{r.f()}return n}function jm(e,t){var n,r=null,i=ps(e.views.values());try{for(i.s();!(n=i.n()).done;){var o=n.value;r=r||Cm(o,t)}}catch(a){i.e(a)}finally{i.f()}return r}function Dm(e,t){if(t._queryParams.loadsAllData())return Bm(e);var n=t._queryIdentifier;return e.views.get(n)}function Lm(e,t){return null!=Dm(e,t)}function zm(e){return null!=Bm(e)}function Bm(e){var t,n=ps(e.views.values());try{for(n.s();!(t=n.n()).done;){var r=t.value;if(r.query._queryParams.loadsAllData())return r}}catch(i){n.e(i)}finally{n.f()}return null}var Hm=1,Fm=ht((function e(t){ut(this,e),this.listenProvider_=t,this.syncPointTree_=new Bp(null),this.pendingWriteTree_={visibleWrites:Hp.empty(),allWrites:[],lastWriteId:-1},this.tagToQueryMap=new Map,this.queryToTagMap=new Map}));function Um(e,t,n,r,i){return function(e,t,n,r,i){ws(r>e.lastWriteId,"Stacking an older write on top of newer ones"),void 0===i&&(i=!0),e.allWrites.push({path:t,snap:n,writeId:r,visible:i}),i&&(e.visibleWrites=Fp(e.visibleWrites,t,n)),e.lastWriteId=r}(e.pendingWriteTree_,t,n,r,i),i?Ym(e,new Ep({fromUser:!0,fromServer:!1,queryId:null,tagged:!1},t,n)):[]}function Wm(e,t){var n=arguments.length>2&&void 0!==arguments[2]&&arguments[2],r=function(e,t){for(var n=0;n<e.allWrites.length;n++){var r=e.allWrites[n];if(r.writeId===t)return r}return null}(e.pendingWriteTree_,t);if($p(e.pendingWriteTree_,t)){var i=new Bp(null);return null!=r.snap?i=i.set(cf(),!0):Ah(r.children,(function(e){i=i.set(new lf(e),!0)})),Ym(e,new Pp(r.path,i,n))}return[]}function qm(e,t,n){return Ym(e,new Ep({fromUser:!1,fromServer:!0,queryId:null,tagged:!1},t,n))}function Vm(e,t,n,r){var i=arguments.length>4&&void 0!==arguments[4]&&arguments[4],o=t._path,a=e.syncPointTree_.get(o),s=[];if(a&&("default"===t._queryIdentifier||Lm(a,t))){var l=Rm(a,t,n,r);0===a.views.size&&(e.syncPointTree_=e.syncPointTree_.remove(o));var 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Please use https in calls to new Firebase().");var i="ws"===n.scheme||"wss"===n.scheme;return{repoInfo:new Uh(n.host,n.secure,r,i,t,"",r!==n.subdomain),path:new lf(n.pathString)}},cg=function(e){var t="",n="",r="",i="",o="",a=!0,s="https",l=443;if("string"===typeof e){var c=e.indexOf("//");c>=0&&(s=e.substring(0,c-1),e=e.substring(c+2));var u=e.indexOf("/");-1===u&&(u=e.length);var d=e.indexOf("?");-1===d&&(d=e.length),t=e.substring(0,Math.min(u,d)),u<d&&(i=function(e){for(var t="",n=e.split("/"),r=0;r<n.length;r++)if(n[r].length>0){var i=n[r];try{i=decodeURIComponent(i.replace(/\+/g," "))}catch(gw){}t+="/"+i}return t}(e.substring(u,d)));var h=function(e){var t={};"?"===e.charAt(0)&&(e=e.substring(1));var n,r=ps(e.split("&"));try{for(r.s();!(n=r.n()).done;){var i=n.value;if(0!==i.length){var o=i.split("=");2===o.length?t[decodeURIComponent(o[0])]=decodeURIComponent(o[1]):bh("Invalid query segment '".concat(i,"' in query '").concat(e,"'"))}}}catch(a){r.e(a)}finally{r.f()}return 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this.getPath().toString()+":"+this.eventType+":"+Vs(this.snapshot.exportVal())}}]),e}()),hg=function(){function e(t,n,r){ut(this,e),this.eventRegistration=t,this.error=n,this.path=r}return ht(e,[{key:"getPath",value:function(){return this.path}},{key:"getEventType",value:function(){return"cancel"}},{key:"getEventRunner",value:function(){return this.eventRegistration.getEventRunner(this)}},{key:"toString",value:function(){return this.path.toString()+":cancel"}}]),e}(),fg=function(){function e(t,n){ut(this,e),this.snapshotCallback=t,this.cancelCallback=n}return ht(e,[{key:"onValue",value:function(e,t){this.snapshotCallback.call(null,e,t)}},{key:"onCancel",value:function(e){return ws(this.hasCancelCallback,"Raising a cancel event on a listener with no cancel callback"),this.cancelCallback.call(null,e)}},{key:"hasCancelCallback",get:function(){return!!this.cancelCallback}},{key:"matches",value:function(e){return this.snapshotCallback===e.snapshotCallback||void 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t="",n=e.pieceNum_;n<e.pieces_.length;n++)""!==e.pieces_[n]&&(t+="/"+encodeURIComponent(String(e.pieces_[n])));return t||"/"}(this._path)}}]),e}();var mg=function(e){Ni(n,e);var t=zi(n);function n(e,r){return ut(this,n),t.call(this,e,r,new pp,!1)}return ht(n,[{key:"parent",get:function(){var e=mf(this._path);return null===e?null:new n(this._repo,e)}},{key:"root",get:function(){for(var e=this;null!==e.parent;)e=e.parent;return e}}]),n}(pg),vg=function(){function e(t,n,r){ut(this,e),this._node=t,this.ref=n,this._index=r}return ht(e,[{key:"priority",get:function(){return this._node.getPriority().val()}},{key:"key",get:function(){return this.ref.key}},{key:"size",get:function(){return this._node.numChildren()}},{key:"child",value:function(t){var n=new lf(t),r=yg(this.ref,t);return new e(this._node.getChild(n),r,Kf)}},{key:"exists",value:function(){return!this._node.isEmpty()}},{key:"exportVal",value:function(){return this._node.val(!0)}},{key:"forEach",value:function(t){var n=this;return!this._node.isLeafNode()&&!!this._node.forEachChild(this._index,(function(r,i){return t(new e(i,yg(n.ref,r),Kf))}))}},{key:"hasChild",value:function(e){var t=new lf(e);return!this._node.getChild(t).isEmpty()}},{key:"hasChildren",value:function(){return!this._node.isLeafNode()&&!this._node.isEmpty()}},{key:"toJSON",value:function(){return this.exportVal()}},{key:"val",value:function(){return this._node.val()}}]),e}();function gg(e,t){return(e=sl(e))._checkNotDeleted("ref"),void 0!==t?yg(e._root,t):e._root}function yg(e,t){return null===uf((e=sl(e))._path)?Iv("child","path",t,!1):Mv("child","path",t,!1),new mg(e._repo,vf(e._path,t))}var bg=function(){function e(t){ut(this,e),this.callbackContext=t}return ht(e,[{key:"respondsTo",value:function(e){return"value"===e}},{key:"createEvent",value:function(e,t){var n=t._queryParams.getIndex();return new dg("value",this,new vg(e.snapshotNode,new mg(t._repo,t._path),n))}},{key:"getEventRunner",value:function(e){var t=this;return"cancel"===e.getEventType()?function(){return t.callbackContext.onCancel(e.error)}:function(){return t.callbackContext.onValue(e.snapshot,null)}}},{key:"createCancelEvent",value:function(e,t){return this.callbackContext.hasCancelCallback?new hg(this,e,t):null}},{key:"matches",value:function(t){return t instanceof e&&(!t.callbackContext||!this.callbackContext||t.callbackContext.matches(this.callbackContext))}},{key:"hasAnyCallback",value:function(){return null!==this.callbackContext}}]),e}(),wg=function(){function e(t,n){ut(this,e),this.eventType=t,this.callbackContext=n}return ht(e,[{key:"respondsTo",value:function(e){var t="children_added"===e?"child_added":e;return t="children_removed"===t?"child_removed":t,this.eventType===t}},{key:"createCancelEvent",value:function(e,t){return this.callbackContext.hasCancelCallback?new hg(this,e,t):null}},{key:"createEvent",value:function(e,t){ws(null!=e.childName,"Child events should have a childName.");var n=yg(new mg(t._repo,t._path),e.childName),r=t._queryParams.getIndex();return new dg(e.type,this,new vg(e.snapshotNode,n,r),e.prevName)}},{key:"getEventRunner",value:function(e){var t=this;return"cancel"===e.getEventType()?function(){return t.callbackContext.onCancel(e.error)}:function(){return t.callbackContext.onValue(e.snapshot,e.prevName)}}},{key:"matches",value:function(t){return t instanceof e&&(this.eventType===t.eventType&&(!this.callbackContext||!t.callbackContext||this.callbackContext.matches(t.callbackContext)))}},{key:"hasAnyCallback",value:function(){return!!this.callbackContext}}]),e}();function kg(e,t,n,r,i){var o;if("object"===typeof r&&(o=void 0,i=r),"function"===typeof r&&(o=r),i&&i.onlyOnce){var a=n,s=function(t,n){Qv(e._repo,e,c),a(t,n)};s.userCallback=n.userCallback,s.context=n.context,n=s}var l=new fg(n,o||void 0),c="value"===t?new bg(l):new wg(t,l);return function(e,t,n){var r;r=".info"===uf(t._path)?Gm(e.infoSyncTree_,t,n):Gm(e.serverSyncTree_,t,n),Dv(e.eventQueue_,t._path,r)}(e._repo,e,c),function(){return Qv(e._repo,e,c)}}function Sg(e,t,n,r){return kg(e,"value",t,n,r)}!function(e){ws(!km,"__referenceConstructor has already been defined"),km=e}(mg),function(e){ws(!Am,"__referenceConstructor has already been defined"),Am=e}(mg);var Cg="FIREBASE_DATABASE_EMULATOR_HOST",_g={},xg=!1;function Tg(e,t,n,r,i){var o=r||e.options.databaseURL;void 0===o&&(e.options.projectId||yh("Can't determine Firebase Database URL. 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For client access with mock users, please use the "firebase" package instead of "firebase-admin".'),o=new Dh(Dh.OWNER);else if(r.mockUserToken){var a="string"===typeof r.mockUserToken?r.mockUserToken:function(e,t){if(e.uid)throw new Error('The "uid" field is no longer supported by mockUserToken. Please use "sub" instead for Firebase Auth User ID.');var n=t||"demo-project",r=e.iat||0,i=e.sub||e.user_id;if(!i)throw new Error("mockUserToken must contain 'sub' or 'user_id' field!");var o=Object.assign({iss:"https://securetoken.google.com/".concat(n),aud:n,iat:r,exp:r+3600,auth_time:r,sub:i,user_id:i,firebase:{sign_in_provider:"custom",identities:{}}},e);return[Ts(JSON.stringify({alg:"none",type:"JWT"})),Ts(JSON.stringify(o)),""].join(".")}(r.mockUserToken,e.app.options.projectId);o=new Dh(a)}!function(e,t,n,r){e.repoInfo_=new Uh("".concat(t,":").concat(n),!1,e.repoInfo_.namespace,e.repoInfo_.webSocketOnly,e.repoInfo_.nodeAdmin,e.repoInfo_.persistenceKey,e.repoInfo_.includeNamespaceInQueryParams,!0),r&&(e.authTokenProvider_=r)}(i,t,n,o)}var Mg=function(){function e(t,n){ut(this,e),this.committed=t,this.snapshot=n}return ht(e,[{key:"toJSON",value:function(){return{committed:this.committed,snapshot:this.snapshot.toJSON()}}}]),e}();function Ig(e,t,n){var r;if(e=sl(e),Ov("Reference.transaction",e._path),".length"===e.key||".keys"===e.key)throw"Reference.transaction failed: "+e.key+" is a read-only object.";var i=null===(r=null===n||void 0===n?void 0:n.applyLocally)||void 0===r||r,o=new js,a=Sg(e,(function(){}));return function(e,t,n,r,i,o){$v(e,"transaction on "+t);var a={path:t,update:n,onComplete:r,status:null,order:ch(),applyLocally:o,retryCount:0,unwatcher:i,abortReason:null,currentWriteId:null,currentInputSnapshot:null,currentOutputSnapshotRaw:null,currentOutputSnapshotResolved:null},s=Zv(e,t,void 0);a.currentInputSnapshot=s;var l=a.update(s.val());if(void 0===l)a.unwatcher(),a.currentOutputSnapshotRaw=null,a.currentOutputSnapshotResolved=null,a.onComplete&&a.onComplete(null,!1,a.currentInputSnapshot);else{Ev("transaction failed: Data returned ",l,a.path),a.status=0;var c,u=mv(e.transactionQueueTree_,t),d=vv(u)||[];d.push(a),gv(u,d),"object"===typeof l&&null!==l&&Gs(l,".priority")?(c=Ks(l,".priority"),ws(Av(c),"Invalid priority returned by transaction. Priority must be a valid string, finite number, server value, or null.")):c=(Km(e.serverSyncTree_,t)||ep.EMPTY_NODE).getPriority().val();var h=Vv(e),f=rp(l,c),p=hv(f,s,h);a.currentOutputSnapshotRaw=f,a.currentOutputSnapshotResolved=p,a.currentWriteId=Yv(e);var m=Um(e.serverSyncTree_,t,p,a.currentWriteId,a.applyLocally);Lv(e.eventQueue_,t,m),eg(e,e.transactionQueueTree_)}}(e._repo,e._path,t,(function(t,n,r){var i=null;t?o.reject(t):(i=new vg(r,new mg(e._repo,e._path),Kf),o.resolve(new Mg(n,i)))}),a,i),o.promise}Tf.prototype.simpleListen=function(e,t){this.sendRequest("q",{p:e},t)},Tf.prototype.echo=function(e,t){this.sendRequest("echo",{d:e},t)};!function(e){!function(e){nh=e}("9.23.0"),Yl(new ll("database",(function(e,t){var n=t.instanceIdentifier;return Tg(e.getProvider("app").getImmediate(),e.getProvider("auth-internal"),e.getProvider("app-check-internal"),n)}),"PUBLIC").setMultipleInstances(!0)),tc(eh,th,e),tc(eh,th,"esm2017")}();var Og=n(9702);function Rg(e,t){void 0===t&&(t={});var n=function(e){if(e&&"j"===e[0]&&":"===e[1])return e.substr(2);return e}(e);if(function(e,t){return"undefined"===typeof t&&(t=!e||"{"!==e[0]&&"["!==e[0]&&'"'!==e[0]),!t}(n,t.doNotParse))try{return JSON.parse(n)}catch(gw){}return e}var Ng=function(){return Ng=Object.assign||function(e){for(var t,n=1,r=arguments.length;n<r;n++)for(var i in t=arguments[n])Object.prototype.hasOwnProperty.call(t,i)&&(e[i]=t[i]);return e},Ng.apply(this,arguments)},jg=function(){function e(e,t){var n=this;this.changeListeners=[],this.HAS_DOCUMENT_COOKIE=!1,this.cookies=function(e,t){return"string"===typeof e?Og.Q(e,t):"object"===typeof e&&null!==e?e:{}}(e,t),new Promise((function(){n.HAS_DOCUMENT_COOKIE="object"===typeof document&&"string"===typeof document.cookie})).catch((function(){}))}return e.prototype._updateBrowserValues=function(e){this.HAS_DOCUMENT_COOKIE&&(this.cookies=Og.Q(document.cookie,e))},e.prototype._emitChange=function(e){for(var 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In this study, we report the temperature-regulated interaction of N-isopropylacrylamide (PNIPAAm) functionalised cardiac troponin T (cTnT) with anti-cTnT. Covalently bonded PNIPAAm on an anti-cTnT bioelectrode showed on/off-switchability, regeneration capacity and temperature triggered sensitivity for cTnT. Above the lower critical solution temperature (LCST), PNIPAAm provides a liphophilic microenvironment with specific volume reduction at the bioelectrode surface, making available binding space for cTnT, and facilitating analyte recognition. Computational studies provide details about the structural changes occurring at the electrode above and below the LCST. Furthermore, free energies associated with the binding of cTnT with PNIPAAm at 25 (\u0394Gcoil=-6.0\xa0Kcal/mole) and 37\xa0\xb0C (\u0394Gglobular=\u221241.0\xa0kcal/mole) were calculated to elucidate the\xa0\u2026","Total citations":"Cited by 24201520162017201820192020202120221446234","Scholar articles":"Studies on an on/off-switchable immunosensor for troponin TM Ashaduzzaman, AA Antony, NA Murugan\u2026\xa0- Biosensors and Bioelectronics, 2015Cited by 24 Related articles All 8 versions",Title:"Studies on an on/off-switchable immunosensor for troponin T",URL:"https://www.sciencedirect.com/science/article/pii/S0956566315301524",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Zilvinas Rinkevicius, N Arul Murugan, Jacob Kongsted, Kestutis Aidas, Arnfinn Hykkerud Steindal, Hans \xc5gren","Publication date":"2011",Journal:"The Journal of Physical Chemistry B",Volume:115,Pages:"4350-4358",Publisher:"American Chemical Society",Description:"A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for its treatment. It is found that successive improvements of the solvent shift of the g-tensor are obtained by going from the polarizable continuum model to discrete solvent models of various levels of sophistication. The study shows that an accurate parametrization of the electrostatic potential and polarizability of the solvent molecules in terms of distributed multipole expansions and anisotropic polarizabilities to a large degree relieves the need to explicitly include water molecules in the quantum region, which is the common case in density functional/continuum\xa0\u2026","Total citations":"Cited by 24201120122013201420152016201720182019202020212474313","Scholar articles":"Density functional theory/molecular mechanics approach for electronic g-tensors of solvated moleculesZ Rinkevicius, NA Murugan, J Kongsted, K Aidas\u2026\xa0- The Journal of Physical Chemistry B, 2011Cited by 24 Related articles All 7 versions",Title:"Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules",URL:"https://pubs.acs.org/doi/abs/10.1021/jp1108653",Issue:15,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Zilvinas Rinkevicius, Hans \xc5gren","Publication date":"2009",Journal:"The Journal of Physical Chemistry A",Volume:113,Pages:"4833-4839",Publisher:"American Chemical Society",Description:"Car\u2212Parrinello mixed quantum mechanics/classical mechanics (CP-QM/MM) calculations are performed for phenol blue (PB) in chloroform and water solvents along with Car\u2212Parrinello molecular dynamics (CPMD) calculations on PB in the gas phase. The solvent effect on molecular geometry, particularly of bond length alternation (BLA), has been studied. As reported for similar donor\u2212acceptor polyenic systems, a remarkable solvent effect is seen on the BLA. The calculated BLA parameter suggests that PB is in the neutral form in the gas phase and in chloroform solvent, while in water, it is cyanine-like, which is a mixture of neutral and zwitterionic resonant forms, something that clarifies the controversial reports on the structure of PB in chloroform. We have also verified that the structures obtained from CPMD and CP-QM/MM calculations are correct by calculating absorption spectra for PB in the gas phase and in\xa0\u2026","Total citations":"Cited by 242009201020112012201320142015201620172018201920202021202215911111121","Scholar articles":"Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car\u2212 Parrinello Molecular Dynamics InvestigationNA Murugan, Z Rinkevicius, H \xc5gren\xa0- The Journal of Physical Chemistry A, 2009Cited by 24 Related articles All 9 versions",Title:"Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car\u2212 Parrinello Molecular Dynamics Investigation",URL:"https://pubs.acs.org/doi/abs/10.1021/jp900190b",Issue:17,Source:"",Book:"",Conference:""},{Authors:"Natarajan Arul Murugan, Artur Podobas, Davide Gadioli, Emanuele Vitali, Gianluca Palermo, Stefano Markidis","Publication date":"2022",Journal:"",Volume:15,Pages:63,Publisher:"Multidisciplinary Digital Publishing Institute",Description:"Drug discovery is the most expensive, time-demanding, and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should have high-affinity binding and specificity for a target associated with a disease, and, in addition, they should have favorable pharmacodynamic and pharmacokinetic properties (grouped as ADMET properties). Overall, drug discovery is a multivariable optimization and can be carried out in supercomputers using a reliable scoring function which is a measure of binding affinity or inhibition potential of the drug-like compound. The major problem is that the number of compounds in the chemical spaces is huge, making the computational drug discovery very demanding. However, it is cheaper and less time-consuming when compared to experimental high-throughput screening. As the problem is to find the most stable (global) minima for numerous protein\u2013ligand complexes (on the order of 10 6 to 10 12), the parallel implementation of in silico virtual screening can be exploited to ensure drug discovery in affordable time. In this review, we discuss such implementations of parallelization algorithms in virtual screening programs. The nature of different scoring functions and search algorithms are discussed, together with a performance analysis of several docking softwares ported on high-performance computing architectures.","Total citations":"Cited by 2320222023158","Scholar articles":"A review on parallel virtual screening softwares for high-performance computersNA Murugan, A Podobas, D Gadioli, E Vitali, G Palermo\u2026\xa0- Pharmaceuticals, 2022Cited by 23 Related articles All 13 versions",Title:"A Review on Parallel Virtual Screening Softwares for High-Performance Computers",URL:"https://www.mdpi.com/1434574",Issue:1,Source:"Pharmaceuticals",Book:"",Conference:""},{Authors:"Zilvinas Rinkevicius, Bogdan Frecus, N Arul Murugan, Olav Vahtras, Jacob Kongsted, Hans \xc5gren","Publication date":"2012",Journal:"Journal of chemical theory and computation",Volume:8,Pages:"257-263",Publisher:"American Chemical Society",Description:"Encapsulation of a nitroxide spin label into a host cavity can prolong the lifetime of the spin label in biological tissues and other environments. Although such paramagnetic supramolecular complexes have been extensively studied experimentally, there is yet little understanding of the role of the encapsulation on the magnetic properties of the spin labels and their performance at the atomistic level. In this work, we approach this problem by modeling encapsulation induced changes of the magnetic properties of spin labels for a prototypical paramagnetic guest\u2013host complex, 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl, enclosed in the hydrophobic cavity of cucurbit[8]uril, using state-of-the-art hybrid quantum mechanics/molecular mechanics methodology. The results allow a decomposition of the encapsulation shift of the electronic g-tensor and the nitrogen isotropic hyperfine coupling constant of nitroxide radical\xa0\u2026","Total citations":"Cited by 232012201320142015201620172018201920202021202220233223134311","Scholar articles":"Encapsulation influence on EPR parameters of spin-labels: 2, 2, 6, 6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit [8] urilZ Rinkevicius, B Frecus, NA Murugan, O Vahtras\u2026\xa0- Journal of Chemical Theory and Computation, 2012Cited by 23 Related articles All 6 versions",Title:"Encapsulation influence on EPR parameters of spin-labels: 2, 2, 6, 6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit [8] uril",URL:"https://pubs.acs.org/doi/abs/10.1021/ct200816z",Issue:1,Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, N Arul Murugan, LC Pardo, S Busch, J Ll Tamarit, Sz Pothoczki, GJ Cuello, FJ Bermejo","Publication date":"2011",Journal:"Physical Review B",Volume:84,Pages:"064202",Publisher:"American Physical Society",Description:"We report on the interplay between the short-range order of molecules in the liquid phase of 1, 1, 2, 2-tetrachloro-1, 2-difluoroethane and the possible molecular conformations, trans and gauche. Two complementary approaches have been used to get a comprehensive picture: analysis of neutron-diffraction data by a Bayesian fit algorithm and a molecular dynamics simulation. The results of both show that the population of trans and gauche conformers in the liquid state can only correspond to the gauche conformer being more stable than the trans conformer. Distinct conformer geometries induce distinct molecular short-range orders around them, suggesting that a deep intra-and intermolecular interaction coupling is energetically favoring one of the conformers by reducing the total molecular free energy.","Total citations":"Cited by 23201120122013201420152016201720182019202020212022134622122","Scholar articles":"Interplay between intramolecular and intermolecular structures of 1, 1, 2, 2-tetrachloro-1, 2-difluoroethaneM Rovira-Esteva, NA Murugan, LC Pardo, S Busch\u2026\xa0- Physical Review B, 2011Cited by 23 Related articles All 9 versions",Title:"Interplay between intramolecular and intermolecular structures of 1, 1, 2, 2-tetrachloro-1, 2-difluoroethane",URL:"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.064202",Issue:6,Source:"",Book:"",Conference:""},{Authors:"Natarajan Arul Murugan, Zilvinas Rinkevicius, Hans \xc5gren","Publication date":"2011",Journal:"International Journal of Quantum Chemistry",Volume:111,Pages:"1521-1530",Publisher:"Wiley Subscription Services, Inc., A Wiley Company",Description:"Spurred by the pioneering modeling studies of Sylvio Canuto on absorption spectra and solvatochromic shifts of organic molecules in polar and nonpolar solvents, we report in this work a computational study for the common optical dye probe Nile red (NR) to elucidate the origin of its absorption shift between gas phase and aqueous solution. The Car\u2010Parrinello molecular dynamics (CPMD) technique is used for gas phase NR, whereas for NR in water solvent, a hybrid quantum mechanics\u2010molecular dynamics (CPMD\u2010QM/MM) approach has been utilized. For the configurations obtained from CPMD and CPMD\u2010QM/MM, the absorption spectrum has been calculated using the INDO/CIS method as implemented in the ZINDO program. Different solvation shells for NR in water have been defined based on solute\u2010all\u2010atoms and solvent center of mass radial distribution function (g(rX\u2013O)rdf). The electronic excitation\xa0\u2026","Total citations":"Cited by 22201120122013201420152016201720182019202020211334322121","Scholar articles":"Modeling solvatochromism of Nile red in waterNA Murugan, Z Rinkevicius, H \xc5gren\xa0- International Journal of Quantum Chemistry, 2011Cited by 22 Related articles All 3 versions",Title:"Modeling solvatochromism of Nile red in water",URL:"https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.22655",Issue:"7\u20108",Source:"",Book:"",Conference:""},{Authors:"Zilvinas Rinkevicius, N Arul Murugan, Jacob Kongsted, Bogdan Frecus, Arnfinn Hykkerud Steindal, Hans \xc5gren","Publication date":"2011",Journal:"Journal of chemical theory and computation",Volume:7,Pages:"3261-3271",Publisher:"American Chemical Society",Description:"A density functional restricted\u2013unrestricted approach, capable of evaluating hyperfine coupling constants with the inclusion of spin polarization effects in a spin-restricted Kohn\u2013Sham method, has been extended to incorporate environmental effects. This is accomplished by means of a hybrid quantum mechanics/molecular mechanics formalism which allows for a granular representation of the polarization and electrostatic interactions with the classically described medium. By this technique, it is possible to trace the physical origin of hyperfine coupling constants in terms of spin polarization and spin density contributions and disentangle the dependence of these contributions on molecular geometry and solvent environment, something that increases the prospects for optimal design of spin labels for particular applications. A demonstration is given for the nitrogen isotropic hyperfine coupling constant in di-tert-butyl\xa0\u2026","Total citations":"Cited by 212011201220132014201520162017201820192020155114121","Scholar articles":"Density Functional Restricted\u2013Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in SolutionZ Rinkevicius, NA Murugan, J Kongsted, B Frecus\u2026\xa0- Journal of Chemical Theory and Computation, 2011Cited by 21 Related articles All 7 versions",Title:"Density Functional Restricted\u2013Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution",URL:"https://pubs.acs.org/doi/abs/10.1021/ct2003572",Issue:10,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, S Yashonath","Publication date":"2005",Journal:"The Journal of Physical Chemistry B",Volume:109,Pages:"1433-1440",Publisher:"American Chemical Society",Description:"Three different interaction potentials existing in the literature along with a model proposed here have been used to model p-terphenyl under standard conditions. Of these, the model that predicts the room-temperature crystal structure well has been used to understand the behavior of p-terphenyl under pressure. Lattice parameters show good agreement with the X-ray diffraction values reported by Puschnig et al. (Puschnig, P.; Heimel, G.; Weinmeier, K.; Resel, R.; Ambrosch-Draxl, C. High Pressure Res. 2002, 22, 105). The nonplanar structure of p-terphenyl transforms to a planar structure with gradual disappearance of disorder associated with ring flipping. We show that the transformation is accompanied by a change in the potential energy profile from W-shaped to a U-shaped form, which is associated with complete planarization between 1.0 and 1.5 GPa. Our results reported here are in excellent agreement with X\xa0\u2026","Total citations":"Cited by 21200520062007200820092010201120122013201420152016201720183112211112222","Scholar articles":"Pressure induced orientational ordering in p-terphenylNA Murugan, S Yashonath\xa0- The Journal of Physical Chemistry B, 2005Cited by 21 Related articles All 9 versions",Title:"Pressure induced orientational ordering in p-terphenyl",URL:"https://pubs.acs.org/doi/abs/10.1021/jp045913k",Issue:4,Source:"",Book:"",Conference:""},{Authors:"Sourav Samanta, Kolla Rajasekhar, Madhu Ramesh, Natarajan Arul Murugan, Shadab Alam, Devanshi Shah, James Premdas Clement, Thimmaiah Govindaraju","Publication date":"2021",Journal:"Advanced Therapeutics",Volume:4,Pages:2000225,Publisher:"",Description:"Alzheimer's disease (AD) is a major neurodegenerative disorder and the leading cause of dementia worldwide. Predominantly, misfolding and aggregation of amyloid\u2010\u03b2 (A\u03b2) peptides associated with multifaceted toxicity is the neuropathological hallmark of AD pathogenesis and, thus the primary therapeutic target to ameliorate neuronal toxicity and cognitive deficits. Herein, the design, synthesis, and evaluation of small molecule inhibitors with naphthalene monoimide scaffold to ameliorate in vitro and in vivo amyloid induced neurotoxicity are reported. The detailed studies establish TGR63 as the lead candidate to rescue neuronal cells from amyloid toxicity. The in silico studies show the disruption of salt bridges and intermolecular hydrogen bonding interactions within A\u03b242 fibrils by the interaction of TGR63, causing destabilization of A\u03b242 assembly. Remarkably, TGR63 treatment shows a significant reduction in\xa0\u2026","Total citations":"Cited by 202021202220236113","Scholar articles":"Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's DiseaseS Samanta, K Rajasekhar, M Ramesh, NA Murugan\u2026\xa0- Advanced Therapeutics, 2021Cited by 20 Related articles All 6 versions",Title:"Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's Disease",URL:"https://onlinelibrary.wiley.com/doi/abs/10.1002/adtp.202000225",Issue:4,Source:"",Book:"",Conference:""},{Authors:"Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan","Publication date":"2018",Journal:"Wiley Interdisciplinary Reviews: Computational Molecular Science",Volume:8,Pages:"e1328",Publisher:"Wiley Periodicals, Inc.",Description:"The design of inhibitors for human immunodeficiency virus type\u20101 reverse transcriptase (HIV\u20101 RT) is one of the most successful approaches for the treatment of HIV infections. Among the HIV\u20101 RT inhibitors, non\u2010nucleoside reverse transcriptase inhibitors (NNRTIs) constitute a prominent drug class, which includes nevirapine, delavirdine, efavirenz, etravirine, and rilpivirine approved for clinical use. However, the efficiency of many of these drugs has been undermined by drug\u2010resistant variants of HIV\u20101 RT, and it therefore becomes inevitable to design novel drugs to cope with resistance. Here, we discuss various drug design strategies, which include traditional medicinal chemistry, computational chemistry, and chemical biology approaches. In particular, computational modeling approaches, including machine learning, empirical descriptors\u2010based, force\u2010field, ab initio, and hybrid quantum mechanics/molecular\xa0\u2026","Total citations":"Cited by 202018201920202021202264343","Scholar articles":"Integrative approaches in HIV\u20101 non\u2010nucleoside reverse transcriptase inhibitor designV Poongavanam, V Namasivayam, M Vanangamudi\u2026\xa0- Wiley Interdisciplinary Reviews: Computational\xa0\u2026, 2018Cited by 20 Related articles All 5 versions",Title:"Integrative approaches in HIV\u20101 non\u2010nucleoside reverse transcriptase inhibitor design",URL:"https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1328",Issue:1,Source:"",Book:"",Conference:""},{Authors:"Hirak K Patra, Yashpal Sharma, Mohammad Mirazul Islam, Mohammad Javad Jafari, N Arul Murugan, Hisatoshi Kobayashi, Anthony PF Turner, Ashutosh Tiwari","Publication date":"2016",Journal:"Nanoscale",Volume:8,Pages:"17213-17222",Publisher:"Royal Society of Chemistry",Description:"To cope with the rapid evolution of the tissue engineering field, it is now essential to incorporate the use of on-site responsive scaffolds. Therefore, it is of utmost importance to find new \u2018Intelligent\u2019 biomaterials that can respond to the physicochemical changes in the microenvironment. In this present report, we have developed biocompatible stimuli responsive polyaniline\u2013multiwalled carbon nanotube/poly(N-isopropylacrylamide), (PANI\u2013MWCNT/PNIPAm) composite nanofiber networks and demonstrated the physiological temperature coordinated cell grafting phenomenon on its surface. The composite nanofibers were prepared by a two-step process initiated with an assisted in situ polymerization followed by electrospinning. To obtain a smooth surface in individual nanofibers with the thinnest diameter, the component ratios and electrospinning conditions were optimized. The temperature-gated rearrangements of\xa0\u2026","Total citations":"Cited by 20201720182019202020212022136226","Scholar articles":"Inflammation-sensitive in situ smart scaffolding for regenerative medicineHK Patra, Y Sharma, MM Islam, MJ Jafari, NA Murugan\u2026\xa0- Nanoscale, 2016Cited by 20 Related articles All 8 versions",Title:"Inflammation-sensitive in situ smart scaffolding for regenerative medicine",URL:"https://pubs.rsc.org/en/content/articlehtml/2016/nr/c6nr06157e",Issue:39,Source:"",Book:"",Conference:""},{Authors:"Joanna Olesiak-Banska, Katarzyna Matczyszyn, Robert Zalesny, N Arul Murugan, Jacob Kongsted, Hans \xc5gren, Wojciech Bartkowiak, Marek Samoc","Publication date":"2013",Journal:"The Journal of Physical Chemistry B",Volume:117,Pages:"12013-12019",Publisher:"American Chemical Society",Description:"We present the results of wide spectral range Z-scan measurements of the two-photon absorption (2PA) spectrum of the Hoechst 33342 dye. The strongest 2PA of the dye in aqueous solution is found at 575 nm, and the associated two-photon absorption cross section is 245 GM. A weak but clearly visible 2PA band at \u223c850 nm is also observed, a feature that could not be anticipated from the one-photon absorption spectrum. On the basis of the results of hybrid quantum mechanics/molecular mechanics calculations, we put forward a notion that the long-wavelength feature observed in the two-photon absorption spectrum of Hoechst 33342 is due to the formation of dye aggregates.","Total citations":"Cited by 202014201520162017201820192020202120223832121","Scholar articles":"Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical studyJ Olesiak-Banska, K Matczyszyn, R Zalesny\u2026\xa0- The Journal of Physical Chemistry B, 2013Cited by 20 Related articles All 8 versions",Title:"Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical study",URL:"https://pubs.acs.org/doi/abs/10.1021/jp407144k",Issue:40,Source:"",Book:"",Conference:""},{Authors:"SK Mudedla, ER Azhagiya Singam, J Vijay Sundar, Morten N Pedersen, N Arul Murugan, Jacob Kongsted, Hans \xc5gren, V Subramanian","Publication date":"2015",Journal:"The Journal of Physical Chemistry C",Volume:119,Pages:"653-664",Publisher:"American Chemical Society",Description:"Understanding the interaction of gold nanoclusters with proteins has important ramifications in various fields. We present a study of the interaction between gold nanoclusters and lysozyme investigated using classical molecular dynamics and center-of-mass pulling simulations. The results reveal that the gold nanoclusters induce significant structural changes in lysozyme. Because the internal motions of lysozyme are related to its function, the changes in these internal motions have been quantified using principal component analysis of the molecular dynamics trajectories. The internal motions of lysozyme that are important for its function have been altered because of the interaction with the gold nanocluster. We have also explored how these induced changes in the lysozyme structure affect specific optical properties of the gold nanocluster using the complex polarization propagator method within the time\xa0\u2026","Total citations":"Cited by 1920152016201720182019202020212022202352331211","Scholar articles":"Enhancement of internal motions of lysozyme through interaction with gold nanoclusters and its optical imagingSK Mudedla, ERA Singam, J Vijay Sundar\u2026\xa0- The Journal of Physical Chemistry C, 2015Cited by 19 Related articles All 4 versions",Title:"Enhancement of internal motions of lysozyme through interaction with gold nanoclusters and its optical imaging",URL:"https://pubs.acs.org/doi/abs/10.1021/jp508582c",Issue:1,Source:"",Book:"",Conference:""},{Authors:"Johannes Niskanen, N Arul Murugan, Zilvinas Rinkevicius, Olav Vahtras, Cui Li, Susanna Monti, Vincenzo Carravetta, Hans \xc5gren","Publication date":"2013",Journal:"Physical Chemistry Chemical Physics",Volume:15,Pages:"244-254",Publisher:"Royal Society of Chemistry",Description:"We report hybrid density functional theory\u2013molecular mechanics (DFT/MM) calculations performed for glycine in water solution at different pH values. In this paper, we discuss several aspects of the quantum mechanics\u2013molecular mechanics (QM/MM) simulations where the dynamics and spectral binding energy shifts are computed sequentially, and where the latter are evaluated over a set of configurations generated by molecular or Car\u2013Parrinello dynamics simulations. In the used model, core ionization takes place in glycine as a quantum mechanical (QM) system modeled with DFT, and the solution is described with expedient force fields in a large molecular mechanical (MM) volume of water molecules. The contribution to the core electronic binding energy from all interactions within and between the two (DFT and MM) parts is accounted for, except charge transfer and dispersion. While the obtained results were\xa0\u2026","Total citations":"Cited by 1920132014201520162017201820192020202120222023141423121","Scholar articles":"Hybrid density functional\u2013molecular mechanics calculations for core-electron binding energies of glycine in water solutionJ Niskanen, NA Murugan, Z Rinkevicius, O Vahtras\u2026\xa0- Physical Chemistry Chemical Physics, 2013Cited by 19 Related articles All 8 versions",Title:"Hybrid density functional\u2013molecular mechanics calculations for core-electron binding energies of glycine in water solution",URL:"https://pubs.rsc.org/en/content/articlehtml/2013/cp/c2cp43264a",Issue:1,Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, A Murugan, LC Pardo, S Busch, MD Ruiz-Martin, M-S Appavou, J Ll Tamarit, C Smuda, T Unruh, Francisco Javier Bermejo, GJ Cuello, SJ Rzoska","Publication date":"2010",Journal:"Physical Review B",Volume:81,Pages:"092202",Publisher:"American Physical Society",Description:"We present a study of the dynamics and structural changes for t r a n s-1, 2-dichloroethylene between high-and low-density liquids using neutron-scattering techniques (diffraction, small-angle neutron scattering, and time of flight spectroscopy) and molecular-dynamics simulations. We show that changes in the short-range ordering of molecules goes along with a change in the molecular dynamics: both structure and dynamics of the high-density liquid are more cooperative than those of the low-density liquid. The microscopic mechanism underlying the cooperative motions in the high-density liquid has been found to be related to the backscattering of molecules due to a strong correlation of molecular ordering.","Total citations":"Cited by 18201120122013201420152016201720182019202020212022202333233211","Scholar articles":"Microscopic structures and dynamics of high-and low-density liquid t r a n s-1, 2-dichloroethyleneM Rovira-Esteva, A Murugan, LC Pardo, S Busch\u2026\xa0- Physical Review B, 2010Cited by 18 Related articles All 17 versions",Title:"Microscopic structures and dynamics of high- and low-density liquid -1,2-dichloroethylene",URL:"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.092202",Issue:9,Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, A Murugan, LC Pardo, S Busch, MD Ruiz-Martin, M-S Appavou, J Ll Tamarit, C Smuda, T Unruh, FJ Bermejo, GJ Cuello, SJ Rzoska","Publication date":"2010",Journal:"Physical Review B",Volume:81,Pages:"092202",Publisher:"American Physical Society",Description:"We present a study of the dynamics and structural changes for t r a n s-1, 2-dichloroethylene between high-and low-density liquids using neutron-scattering techniques (diffraction, small-angle neutron scattering, and time of flight spectroscopy) and molecular-dynamics simulations. We show that changes in the short-range ordering of molecules goes along with a change in the molecular dynamics: both structure and dynamics of the high-density liquid are more cooperative than those of the low-density liquid. The microscopic mechanism underlying the cooperative motions in the high-density liquid has been found to be related to the backscattering of molecules due to a strong correlation of molecular ordering.","Total citations":"Cited by 18201120122013201420152016201720182019202020212022202333233211","Scholar articles":"Microscopic structures and dynamics of high-and low-density liquid t r a n s-1, 2-dichloroethyleneM Rovira-Esteva, A Murugan, LC Pardo, S Busch\u2026\xa0- Physical Review B, 2010Cited by 18 Related articles All 17 versions",Title:"Microscopic structures and dynamics of high- and low-density liquid -1,2-dichloroethylene",URL:"https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.092202",Issue:9,Source:"",Book:"",Conference:""},{Authors:"Chinmayee Choudhury, N Arul Murugan, U Deva Priyakumar","Publication date":"2022",Journal:"",Volume:"",Pages:"",Publisher:"Elsevier Current Trends",Description:"The current global health emergency in the form of the Coronavirus 2019 (COVID-19) pandemic has highlighted the need for fast, accurate, and efficient drug discovery pipelines. Traditional drug discovery projects relying on in vitro high-throughput screening (HTS) involve large investments and sophisticated experimental set-ups, affordable only to big biopharmaceutical companies. In this scenario, application of efficient state-of-the-art computational methods and modern artificial intelligence (AI)-based algorithms for rapid screening of repurposable chemical space [approved drugs and natural products (NPs) with proven pharmacokinetic profiles] to identify the initial leads is a powerful option to save resources and time. Structure-based drug repurposing is a popular in silico repurposing approach. In this review, we discuss traditional and modern AI-based computational methods and tools applied at various\xa0\u2026","Total citations":"Cited by 1720222023107","Scholar articles":"Structure-based drug repurposing: Traditional and advanced AI/ML-aided methodsC Choudhury, NA Murugan, UD Priyakumar\xa0- Drug Discovery Today, 2022Cited by 17 Related articles All 9 versions",Title:"Structure-based drug repurposing: traditional and advanced AI/ML-aided methods",URL:"https://www.sciencedirect.com/science/article/pii/S135964462200112X",Issue:"",Source:"Drug Discovery Today",Book:"",Conference:""},{Authors:"Daniel L Silva, N Arul Murugan, Jacob Kongsted, Hans \xc5gren, Sylvio Canuto","Publication date":"2014",Journal:"The Journal of Physical Chemistry B",Volume:118,Pages:"1715-1725",Publisher:"American Chemical Society",Description:"Dipolar aggregation is in many cases detrimental for the functioning of optical materials. In this study we investigate self-aggregation and optical absorption of stilbazolium merocyanine (SM) in chloroform solution by performing classical Molecular Dynamics (MD) simulations under ambient conditions. The reversal solvatochromic shift, the large bathochromic shift, and the structured absorption band presented by SM in chloroform solution are all aspects of its optical absorption behavior for which the existence of self-aggregation is yet not completely understood. Moreover, the spectroscopic properties of SM oligomers and their occurrence in solvent of low polarity remain a relevant topic that deserves to be investigated. Our analysis of the aggregation behavior of SM in chloroform verified that the majority of the chromophores are involved in the formation of oligomers in solution, where the whole dimer and part of the\xa0\u2026","Total citations":"Cited by 1720142015201620172018201920202021202211412251","Scholar articles":"Self-aggregation and optical absorption of stilbazolium merocyanine in chloroformDL Silva, NA Murugan, J Kongsted, H \xc5gren, S Canuto\xa0- The Journal of Physical Chemistry B, 2014Cited by 17 Related articles All 11 versions",Title:"Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform",URL:"https://pubs.acs.org/doi/abs/10.1021/jp411178h",Issue:7,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, H\xe5kan Wilhelm Hugosson","Publication date":"2009",Journal:"The Journal of Physical Chemistry B",Volume:113,Pages:"1012-1021",Publisher:"American Chemical Society",Description:"Solvation dynamics of adenosine in water and chloroform solvents under ambient conditions has been investigated using both force-field molecular dynamics (MD) and first-principles Car\u2212Parrinello molecular dynamics (CPMD) calculations. First, the solvent dependence of the equilibria between anti\u2212syn forms, C(3\u2032)-endo\u2212C(2\u2032)\u2212endo conformations, and carbinol group rotamers has been discussed from MD calculations. We find that in both the solvents the adenosine molecule can remain either in anti or syn conformations. But, the anti\u2212syn interconversion occurs relatively faster in water solvent than in chloroform solvent. Because of the relatively larger time scale for the interconversion, anti and syn conformational states of adenosine are studied separately in water and chloroform solvents using CPMD calculations. The dipole moments calculated from CPMD and MD calculations for adenosine in water are\xa0\u2026","Total citations":"Cited by 17200920102011201220132014201520162017201820193412211111","Scholar articles":"Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosineNA Murugan, HW Hugosson\xa0- The Journal of Physical Chemistry B, 2009Cited by 17 Related articles All 8 versions",Title:"Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosine",URL:"https://pubs.acs.org/doi/abs/10.1021/jp803058g",Issue:4,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Prakash Chandra Jha, S Yashonath, S Ramasesha","Publication date":"2004",Journal:"The Journal of Physical Chemistry B",Volume:108,Pages:"4178-4184",Publisher:"American Chemical Society",Description:"A new pressure-induced solid phase of biphenyl is reported at room temperature. Isothermal\u2212isobaric ensemble variable shape simulation cell Monte Carlo calculations are reported on biphenyl at 300 K as a function of pressure between 0 and 4 GPa. The potential proposed by Williams for intermolecular and Benkert\u2212Heine\u2212Simmons (BHS) for intramolecular interactions have been employed. Different properties indicating changes in the crystal structure, molecular structure, distributions of inter- and intramolecular energy are reported as a function of pressure. With increase in pressure beyond 0.8 GPa, the dihedral angle distribution undergoes a change from a bimodal to an unimodal distribution. The changes in IR and Raman spectra across the transition computed from ab initio calculations are in agreement with the experimental measurements. It is shown that at pressures larger than 0.8 GPa, competition\xa0\u2026","Total citations":"Cited by 17200420052006200720082009201020112012201320142015201620172018201920202021202215111111131","Scholar articles":"High pressure phase of biphenyl at room temperature: A Monte Carlo studyNA Murugan, PC Jha, S Yashonath, S Ramasesha\xa0- The Journal of Physical Chemistry B, 2004Cited by 17 Related articles All 6 versions",Title:"High pressure phase of biphenyl at room temperature: A Monte Carlo study",URL:"https://pubs.acs.org/doi/abs/10.1021/jp037484g",Issue:13,Source:"",Book:"",Conference:""},{Authors:"Guanglin Kuang, N Arul Murugan, Hans \xc5gren","Publication date":"2018",Journal:"ACS chemical neuroscience",Volume:10,Pages:"610-617",Publisher:"American Chemical Society",Description:"Parkinson\u2019s disease (PD) is a serious neurodegenerative disease and is characterized by abnormal \u03b1-synuclein (\u03b1-syn) accumulation in Lewy bodies (LB) and Lewy neurites (LN), which makes \u03b1-syn an important imaging target for PD. An imaging probe that quantifies fibrillar \u03b1-syn can enhance the clinical diagnosis of PD and can also be used to evaluate the efficacy of therapeutics aimed at reducing the abnormal aggregation of the \u03b1-syn fibril in the brain. In this paper, we study the binding profile of fibrillar \u03b1-syn with a fluorescent probe 4-(dicyanovinyl)julolidine (DCVJ), which is being explored for identifying \u03b1-syn imaging agents. A multiscale simulation workflow including molecular docking, molecular dynamics, metadynamics, and QM/MM calculations was implemented. We find that DCVJ can bind to multiple sites of \u03b1-syn which are located either at the surface or in the core. Free energy calculations using\xa0\u2026","Total citations":"Cited by 162019202020212022202315262","Scholar articles":"Mechanistic insight into the binding profile of DCVJ and \u03b1-synuclein fibril revealed by multiscale simulationsG Kuang, NA Murugan, H \xc5gren\xa0- ACS Chemical Neuroscience, 2018Cited by 16 Related articles All 4 versions",Title:"Mechanistic Insight into the Binding Profile of DCVJ and \u03b1-Synuclein Fibril Revealed by Multiscale Simulations",URL:"https://pubs.acs.org/doi/abs/10.1021/acschemneuro.8b00465",Issue:1,Source:"",Book:"",Conference:""},{Authors:"Sathish Kumar Mudedla, N Arul Murugan, Hans Agren","Publication date":"2018",Journal:"The Journal of Physical Chemistry B",Volume:122,Pages:"9654-9664",Publisher:"American Chemical Society",Description:"Understanding the mechanism of fibrillization of amyloid forming peptides could be useful for the development of therapeutics for Alzheimer\u2019s disease (AD). Taking this standpoint, we have explored in this work the free energy profile for the interconversion of monomeric and dimeric forms of amyloid forming peptides into different secondary structures namely beta-sheet, helix, and random coil in aqueous solution using umbrella sampling simulations and density functional theory calculations. We show that the helical structures of amyloid peptides can form \u03b2 sheet rich aggregates through random coil conformations in aqueous condition. Recent experiments (Chem. Eur. J. 2018, 24, 3397\u20133402 and ACS Appl. Mater. Interfaces 2017, 9, 21116\u201321123) show that molybdenum disulfide nanosurface and nanoparticles can reduce the fibrillization process of amyloid beta peptides. We have unravelled the free energy\xa0\u2026","Total citations":"Cited by 162019202020212022202332542","Scholar articles":"Free energy landscape for alpha-helix to beta-sheet interconversion in small amyloid forming peptide under nanoconfinementSK Mudedla, NA Murugan, H Agren\xa0- The Journal of Physical Chemistry B, 2018Cited by 16 Related articles All 9 versions",Title:"Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b07917",Issue:42,Source:"",Book:"",Conference:""},{Authors:"Asalapuram R Pavankumar, Rajarathinam Kayathri, Natarajan A Murugan, Qiong Zhang, Vaibhav Srivastava, Chuka Okoli, Vincent Bulone, Gunaratna K Rajarao, Hans \xc5gren","Publication date":"2014",Journal:"Journal of Biomolecular Structure and Dynamics",Volume:32,Pages:"406-415",Publisher:"Taylor & Francis",Description:"Many proteins exist in dimeric and other oligomeric forms to gain stability and functional advantages. In this study, the dimerization property of a coagulant protein (MO2.1) from Moringa oleifera seeds was addressed through laboratory experiments, protein\u2013protein docking studies and binding free energy calculations. The structure of MO2.1 was predicted by homology modelling, while binding free energy and residues-distance profile analyses provided insight into the energetics and structural factors for dimer formation. Since the coagulation activities of the monomeric and dimeric forms of MO2.1 were comparable, it was concluded that oligomerization does not affect the biological activity of the protein.","Total citations":"Cited by 162014201520162017201820192020202120222023231312121","Scholar articles":"Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretationAR Pavankumar, R Kayathri, NA Murugan, Q Zhang\u2026\xa0- Journal of Biomolecular Structure and Dynamics, 2014Cited by 16 Related articles All 9 versions",Title:"Dimerization of a flocculent protein from Moringa oleifera: experimental evidence and in silico interpretation",URL:"https://www.tandfonline.com/doi/abs/10.1080/07391102.2013.770374",Issue:3,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Gnana Ruba Priya, G Narahari Sastry, Stefano Markidis","Publication date":"2022",Journal:"",Volume:"",Pages:"",Publisher:"Elsevier Current Trends",Description:"A typical drug discovery project involves identifying active compounds with significant binding potential for selected disease-specific targets. Experimental high-throughput screening (HTS) is a traditional approach to drug discovery, but is expensive and time-consuming when dealing with huge chemical libraries with billions of compounds. The search space can be narrowed down with the use of reliable computational screening approaches. In this review, we focus on various machine-learning (ML) and deep-learning (DL)-based scoring functions developed for solving classification and ranking problems in drug discovery. We highlight studies in which ML and DL models were successfully deployed to identify lead compounds for which the experimental validations are available from bioassay studies.","Total citations":"Cited by 152022202387","Scholar articles":"Artificial intelligence in virtual screening: Models versus experimentsNA Murugan, GR Priya, GN Sastry, S Markidis\xa0- Drug Discovery Today, 2022Cited by 15 Related articles All 4 versions",Title:"Artificial intelligence in virtual screening: models versus experiments",URL:"https://www.sciencedirect.com/science/article/pii/S1359644622002033",Issue:"",Source:"Drug Discovery Today",Book:"",Conference:""},{Authors:"NA Murugan, A Nordberg, H \xc5gren","Publication date":"2021",Journal:"ACS Chemical Neuroscience",Volume:"",Pages:"",Publisher:"ACS",Description:"Tauopathies are a subclass of neurodegenerative diseases characterized by an accumulation of microtubule binding tau fibrils in brain regions. Diseases such as Alzheimer\u2019s (AD), chronic traumatic encephalopathy (CTE), Pick\u2019s disease (PiD), and corticobasal degeneration (CBD) belong to this subclass. Development of tracers which can visualize and discriminate between different tauopathies is of clinical importance in the diagnosis of various tauopathies. Currently, several tau tracers are available for in vivo imaging using a positron emission tomography (PET) technique. Among these tracers, PBB3 is reported to bind to various types of tau fibrils with comparable binding affinities. In contrast, tau tracer AV-1451 is reported to bind to specific types of tau fibrils (in particular to AD-associated and CTE) with higher binding affinity and only show nonspecific or weaker binding toward tau fibrils dominant with 3R\xa0\u2026","Total citations":"Cited by 15202120222023195","Scholar articles":"Cryptic sites in tau fibrils explain the preferential binding of the AV-1451 PET tracer toward Alzheimer\u2019s tauopathyNA Murugan, A Nordberg, H \xc5gren\xa0- ACS Chemical Neuroscience, 2021Cited by 15 Related articles All 6 versions",Title:"Cryptic Sites in Tau Fibrils Explain the Preferential Binding of the AV-1451 PET Tracer toward Alzheimer\u2019s Tauopathy",URL:"https://pubs.acs.org/doi/abs/10.1021/acschemneuro.0c00340",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Sathish Kumar Mudedla, N Arul Murugan, Hans \xc5gren","Publication date":"2018",Journal:"ACS chemical neuroscience",Volume:10,Pages:"1347-1354",Publisher:"American Chemical Society",Description:"Understanding the initial events of aggregation of amyloid \u03b2 monomers to form \u03b2-sheet rich fibrils is useful for the development of therapeutics for Alzheimer\u2019s disease. In this context, the changes in energetics involved in the aggregation of helical amyloid \u03b2 monomers into \u03b2-sheet rich dimers have been investigated using umbrella sampling simulations and density functional theory calculations. The results from umbrella sampling simulations for the free energy profile for the interconversion closely agree with the results of density functional theory calculations. The results reveal that helical peptides converted to \u03b2-sheet structures through coil-like conformations as intermediates that are mostly stabilized by intramolecular hydrogen bonds. The stabilization of intermediate structures could be a possible way to inhibit fibril formation. Mutations substantially decrease the height of the energy barrier for interconversion\xa0\u2026","Total citations":"Cited by 152019202020212022202317511","Scholar articles":"Effect of familial mutations on the interconversion of \u03b1-Helix to \u03b2-sheet structures in an amyloid-forming peptide: insight from umbrella sampling simulationsSK Mudedla, NA Murugan, H \xc5gren\xa0- ACS Chemical Neuroscience, 2018Cited by 15 Related articles All 4 versions",Title:"Effect of Familial Mutations on the Interconversion of \u03b1-Helix to \u03b2-Sheet Structures in an Amyloid-Forming Peptide: Insight from Umbrella Sampling Simulations",URL:"https://pubs.acs.org/doi/abs/10.1021/acschemneuro.8b00425",Issue:3,Source:"",Book:"",Conference:""},{Authors:"Naresh K Jena, N Arul Murugan","Publication date":"2013",Journal:"The Journal of Physical Chemistry C",Volume:117,Pages:"25059-25068",Publisher:"American Chemical Society",Description:"Motion is an essential and fundamental feature of any living organism. The evolved organisms have developed sophisticated and perfect machineries and highly delicate mechanisms to carry out directional and coordinated movements which eventually lead to motion at the macroscopic length scale. By mimicking these natural machineries, attempts to design and synthesize similar molecular motors are made in relevance to their applications in drug delivery, data storage, and molecular sensing. It is highly desirable to establish the rules for controlling the conformational states of molecular motors by tuning some of the external variables which can be used for the design strategies. We contribute to this subject by looking into the solvent influence on the conformational states of a synthetic molecular rotor, namely, diketopyrrolopyrrole (DPP) based [2]rotaxane, using the force-field molecular dynamics approach. We\xa0\u2026","Total citations":"Cited by 152014201520162017201820192020202120221811211","Scholar articles":"Solvent-dependent conformational states of a [2] rotaxane-based molecular machine: A molecular dynamics perspectiveNK Jena, NA Murugan\xa0- The Journal of Physical Chemistry C, 2013Cited by 15 Related articles All 4 versions",Title:"Solvent-dependent conformational states of a [2] rotaxane-based molecular machine: a molecular dynamics perspective",URL:"https://pubs.acs.org/doi/abs/10.1021/jp406576m",Issue:47,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2011",Journal:"The Journal of Physical Chemistry B",Volume:115,Pages:"1056-1061",Publisher:"American Chemical Society",Description:"We have investigated the ambient temperature structure of 1-methyl-8-oxyquinolinium betaine (MOQB) in water solvent and compared to its gas-phase structure. We have employed Car\u2212Parrinello molecular dynamics (CPMD) simulations within hybrid quantum mechanics\u2212molecular mechanics (QM/MM) framework to study MOQB in water while CPMD technique has been used for the gas phase. We report significant solvent-induced geometrical changes in MOQB. The dipole moment of MOQB in water is 2 times larger than the gas-phase value. The average absorption spectra calculated from gas-phase configurations using Coulomb attenuated-B3LYP (CAMB3LYP) level of theory is comparable with experimental spectra reported in benzene (\u03bbmax = 590 nm), a nonpolar solvent. We have also computed the absorption spectra of MOQB in water solvent using continuum and semicontinuum solvent models. Based\xa0\u2026","Total citations":"Cited by 1520112012201320142015201620172018201920202021202232123112","Scholar articles":"Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approachNA Murugan\xa0- The Journal of Physical Chemistry B, 2011Cited by 15 Related articles All 8 versions",Title:"Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approach",URL:"https://pubs.acs.org/doi/abs/10.1021/jp1049342",Issue:5,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Ahmed Sayeed","Publication date":"2009",Journal:"The Journal of chemical physics",Volume:130,Pages:204514,Publisher:"AIP",Description:"We have studied the thermal behavior of orientationally disordered phase of caffeine molecular crystal using variable shape variable size Monte Carlo simulations in isothermal-isobaric ensemble. We have investigated the structure, especially the nature of orientational disorder of caffeine molecules as a function of temperature in the range of 400\u2013550 K. Experimentally this system is known to undergo a phase transition at 426 K (considered to be an orientational order-disorder transition) and melt at 512 K. Our simulations reproduce these two transitions in excellent agreement with experiment. We find that the in-plane reorientational motion of molecules is restricted to small angles below 425 K, and above this temperature, molecules undergo essentially free rotations in molecular plane, and we find the melting to occur between 525 and 550 K. In the high temperature disordered phase, the disorder is mostly\xa0\u2026","Total citations":"Cited by 152011201220132014201520162017201820192020202120223223311","Scholar articles":"Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studiesNA Murugan, A Sayeed\xa0- The Journal of chemical physics, 2009Cited by 15 Related articles All 7 versions",Title:"Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies",URL:"https://aip.scitation.org/doi/abs/10.1063/1.3144878",Issue:20,Source:"",Book:"",Conference:""},{Authors:"Sathish Kumar Mudedla, Natarajan Arul Murugan, Venkatesan Subramanian, Hans Agren","Publication date":"2019",Journal:"RSC Advances",Volume:9,Pages:"1613-1624",Publisher:"Royal Society of Chemistry",Description:"The present work is motivated by the established concept that the structure and energetics of biomacromolecules can be modulated by confining their dimensions in the nanoscale. In particular, here we use force-field methods to understand the stability of amyloid fibrils at nanostructured interfaces, which can be useful for the development of new therapeutics for Alzheimer's disease. We explore the binding modes and structural properties of fibrils at the interface of molybdenum disulphide nanotubes and the nanosurface using classical molecular dynamics simulations. We find that in general the MoS2 materials induces disruptions in the structure of the amyloid fibrils where the beta sheet conformation of the fibrils changes to a turned conformation, and it is large in the case of nanotubes in comparison to the nanosurfaces. The intermolecular hydrogen bonds, hydrophilic and hydrophobic contacts between the\xa0\u2026","Total citations":"Cited by 142019202020212022202331442","Scholar articles":"Destabilization of amyloid fibrils on interaction with MoS 2-based nanomaterialsSK Mudedla, NA Murugan, V Subramanian, H Agren\xa0- RSC advances, 2019Cited by 14 Related articles All 10 versions",Title:"Destabilization of amyloid fibrils on interaction with MoS 2-based nanomaterials",URL:"https://pubs.rsc.org/en/content/articlehtml/2019/ra/c8ra10184a",Issue:3,Source:"",Book:"",Conference:""},{Authors:"Joanna Bednarska, Robert Zale\u015bny, Guangjun Tian, Natarajan Arul Murugan, Hans \xc5gren, Wojciech Bartkowiak","Publication date":"2017",Journal:"Molecules",Volume:22,Pages:1643,Publisher:"Multidisciplinary Digital Publishing Institute",Description:"We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as rigid, flexible or partly-flexible (restrained) body. The first approach, termed RBMD-PE-TDDFT, was employed to estimate the inhomogeneous broadening for subsequent convolution with the vibrationally-resolved spectra of the molecule in solution determined quantum-mechanically (QM). As demonstrated, the RBMD-PE-TDDFT/QM-PCM approach delivers accurate band widths, also reproducing their correct asymmetric shapes. Further refinement can be obtained by the estimation of the inhomogeneous broadening using the RBMD-PERI-CC2 method. On the other hand, the remaining two approaches (FBMD-PE-TDDFT and ResBMD-PE-TDDFT), which lack quantum-mechanical treatment of molecular vibrations, lead to underestimated band widths. In this study, we also proposed a simple strategy regarding the rapid selection of the exchange-correlation functional for the simulations of vibrationally-resolved one- and two-photon absorption spectra based on two easy-to-compute metrics.","Total citations":"Cited by 1420182019202020212022202343142","Scholar articles":"Nonempirical simulations of inhomogeneous broadening of electronic transitions in solution: predicting band shapes in one-and two-photon absorption spectra of chalconesJ Bednarska, R Zale\u015bny, G Tian, NA Murugan, H \xc5gren\u2026\xa0- Molecules, 2017Cited by 14 Related articles All 12 versions",Title:"Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One-and Two-Photon Absorption Spectra of Chalcones",URL:"https://www.mdpi.com/227510",Issue:10,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Jacob Kongsted, Hans \xc5gren","Publication date":"2013",Journal:"Journal of chemical theory and computation",Volume:9,Pages:"3660-3669",Publisher:"American Chemical Society",Description:"Presently, there is a great demand for small probe molecules that can be used for two-photon excitation microscopy (TPM)-based monitoring of intracellular and intraorganelle activity and pH. The candidate molecules should ideally possess a large two-photon absorption cross section with optical properties sensitive to pH changes. In the present work, we investigate the potential of a methoxy napthalene (MONAP) derivative for its suitability to serve as a pH sensor using TPM. Using an integrated approach rooted in hybrid quantum mechanics/molecular mechanics, the structures, dynamics, and the one- and two-photon properties of the probe in dimethylformamide solvent are studied. It is found that the protonated form is responsible for the optical property of MONAP at moderately low pH, for which the calculated pH-induced red shift is in good agreement with experiments. A 2-fold increase in the two-photon\xa0\u2026","Total citations":"Cited by 1420142015201620172018201920202021202233422","Scholar articles":"pH-Induced Modulation of One-and Two-Photon Absorption Properties in a Naphthalene-Based Molecular ProbeNA Murugan, J Kongsted, H \xc5gren\xa0- Journal of Chemical Theory and Computation, 2013Cited by 14 Related articles All 6 versions",Title:"pH-Induced Modulation of One-and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe",URL:"https://pubs.acs.org/doi/abs/10.1021/ct400357t",Issue:8,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Kestutis Aidas, Jacob Kongsted, Zilvinas Rinkevicius, Hans \xc5gren","Publication date":"2012",Journal:"Chemistry-A European Journal",Volume:18,Pages:"11677-11684",Publisher:"WILEY\u2010VCH Verlag",Description:"Herein, we explore the use of spin\u2013spin coupling constants (SSCCs) in merocyanine (MCYNE) dyes as indicators of polarity. For this purpose, we use Car\u2013Parrinello hybrid quantum mechanics/molecular mechanics (QM/MM) to determine the structures of MCYNE in solvents of different polarity, followed by computations of the SSCCs by using QM/MM linear\u2010response theory. The molecular geometry of MCYNE switches between neutral, cyanine\u2010like, and zwitterionic depending on the polarity of the solvent. This structural variation is clearly reflected in the proton SSCCs in the polymethine backbone, which are highly sensitive to the dielectric nature of the environment; this mechanism can be used as a \u201cpolarity indicator\u201d for different microenvironments. This result is highlighted by computing the SSCCs of the MCYNE probe in the cavity of the beta\u2010lactoglobulin protein. The computed SSCCs clearly indicate a non\xa0\u2026","Total citations":"Cited by 142012201320142015201620172018201920202021202220231212122111","Scholar articles":"NMR Spin\u2013Spin coupling constants in polymethine dyes as polarity indicatorsNA Murugan, K Aidas, J Kongsted, Z Rinkevicius\u2026\xa0- Chemistry\u2013A European Journal, 2012Cited by 14 Related articles All 7 versions",Title:"NMR Spin\u2013Spin coupling constants in polymethine dyes as polarity indicators",URL:"https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201200270",Issue:37,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, S Yashonath","Publication date":"2004",Journal:"The Journal of Physical Chemistry B",Volume:108,Pages:"17403-17411",Publisher:"American Chemical Society",Description:"Molecular simulations of solid stilbene in the isothermal\u2212isobaric ensemble with variable-shape simulation are reported. The structure has been characterized by means of lattice parameters and radial distribution functions. Simulations show the existence of pedal-like motion at higher temperatures in agreement with the recent X-ray diffraction measurements by Ogawa and co-workers and several others previously. The difference in energy between the major and minor conformers and the barrier to conformational change at both the crystallographic sites have been calculated. The temperature dependence of the equilibrium constant between the two conformers as well as the rate of conversion between the conformers at the two sites have also been calculated. These are in agreement with the recent analysis by Harada and Ogawa of nonequilibrium states obtained by rapid cooling of stilbene. (Harada, J.; Ogawa\xa0\u2026","Total citations":"Cited by 14200520062007200820092010201120122013201420152016201720182019202020212022442112","Scholar articles":"Structure, energetics, and dynamics of pedal-like motion in stilbene from molecular simulation and ab initio calculationsNA Murugan, S Yashonath\xa0- The Journal of Physical Chemistry B, 2004Cited by 14 Related articles All 7 versions",Title:"Structure, energetics, and dynamics of pedal-like motion in stilbene from molecular simulation and ab initio calculations",URL:"https://pubs.acs.org/doi/abs/10.1021/jp0468859",Issue:45,Source:"",Book:"",Conference:""},{Authors:"Joanna Bednarska, Robert Zalesny, N Arul Murugan, Wojciech Bartkowiak, Hans \xc5gren, Michael Odelius","Publication date":"2016",Journal:"The Journal of Physical Chemistry B",Volume:120,Pages:"9067-9075",Publisher:"American Chemical Society",Description:"In this work, we examine, by means of computational methods, the mechanism of Zn2+ sensing by a bipyridine-centered, D-\u03c0-A-\u03c0-D-type ratiometric molecular probe. According to recently published experimental data [Divya, K. P.; Sreejith, S.; Ashokkumar, P.; Yuzhan, K.; Peng, Q.; Maji, S. K.; Tong, Y.; Yu, H.; Zhao, Y.; Ramamurthy, P.; Ajayaghosh, A. A ratiometric fluorescent molecular probe with enhanced two-photon response upon Zn2+ binding for in vitro and in vivo bioimaging. Chem. Sci. 2014, 5, 3469\u20133474], after coordination to zinc ions the probe exhibits a large enhancement of the two-photon absorption cross section. The goal of our investigation was to elucidate the mechanism behind this phenomenon. For this purpose, linear and nonlinear optical properties of the unbound (cation-free) and bound probe were calculated, including the influence of solute\u2013solvent interactions, implicitly using a polarizable\xa0\u2026","Total citations":"Cited by 132017201820192020202120222023121351","Scholar articles":"Elucidating the Mechanism of Zn2+ Sensing by a Bipyridine Probe Based on Two-Photon AbsorptionJ Bednarska, R Zalesny, N Arul Murugan\u2026\xa0- The Journal of Physical Chemistry B, 2016Cited by 13 Related articles All 7 versions",Title:"Elucidating the Mechanism of Zn2+ Sensing by a Bipyridine Probe Based on Two-Photon Absorption",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b04949",Issue:34,Source:"",Book:"",Conference:""},{Authors:"Silvio Osella, Florent Di Meo, N Arul Murugan, Gabin Fabre, Marcel Ameloot, Patrick Trouillas, Stefan Knippenberg","Publication date":"2018",Journal:"Journal of chemical theory and computation",Volume:14,Pages:"5350-5359",Publisher:"American Chemical Society",Description:"The widespread interest in phase recognition of lipid membranes has led to the use of different optical techniques to enable differentiation of healthy and not fully functional cells. In this work, we show how the combination of different (non)linear optical methods such as one-photon absorption (OPA), two-photon absorption (TPA), and second harmonic generation (SHG) as well as the study of the fluorescence decay time leads to an enhanced screening of membrane phases using a fluorescent 1,1\u2032-dioctadecyl-3,3,3\u2032,3\u2032-tetramethylindocarbocyanine (DiD) probe. In the current study we consider the pure liquid disordered phases of DOPC (dioleoyl-sn-glycero-3-phosphocholine, room temperature) and DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, 323 K), the solid gel phase of DPPC (298 K), and the liquid ordered phase of a 2:1 binary mixture of sphingomyelin and cholesterol. By means of extensive\xa0\u2026","Total citations":"Cited by 122019202020212022202335121","Scholar articles":"Combining (non) linear optical and fluorescence analysis of DiD to enhance lipid phase recognitionS Osella, F Di Meo, NA Murugan, G Fabre, M Ameloot\u2026\xa0- Journal of chemical theory and computation, 2018Cited by 12 Related articles All 9 versions",Title:"Combining (Non) linear Optical and Fluorescence Analysis of DiD To Enhance Lipid Phase Recognition",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00553",Issue:10,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Robert Zalesny, Jacob Kongsted, Hans \xc5gren","Publication date":"2014",Journal:"Journal of chemical theory and computation",Volume:10,Pages:"778-788",Publisher:"American Chemical Society",Description:"Imaging of metal ion concentration, distribution, and dynamics can pave the way to diagnose a number of diseases and to identify the normal functioning of the human body. Recently, two-photon microscopy-based imaging of metal ions has become popular due to several favorable factors as compared to fluorescence-based imaging. However, much has to be investigated in order to design probes with large two-photon absorption cross sections and yet with selective binding affinity toward metal ions. In particular, it is crucial to recognize the mechanisms of metal ion-induced changes of the two-photon absorption intensity. The present paper contributes to this effort and reports on the results of extensive studies carried out to define a reliable computational protocol that can account for sampling, solvent, and finite temperature effects for one- and two-photon properties of metal probes, using azacrown ether\xa0\u2026","Total citations":"Cited by 122015201620172018201920202021202220233321111","Scholar articles":"Chelation-induced quenching of two-photon absorption of azacrown ether substituted distyryl benzene for metal ion sensingNA Murugan, R Zalesny, J Kongsted, H \xc5gren\xa0- Journal of Chemical Theory and Computation, 2014Cited by 12 Related articles All 6 versions",Title:"Chelation-induced quenching of two-photon absorption of azacrown ether substituted distyryl benzene for metal ion sensing",URL:"https://pubs.acs.org/doi/abs/10.1021/ct400924u",Issue:2,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, H\xe5kan Wilhelm Hugosson, Hans \xc5gren","Publication date":"2008",Journal:"The Journal of Physical Chemistry B",Volume:112,Pages:"14673-14677",Publisher:"American Chemical Society",Description:"We have investigated the molecular geometry and dipole moment distribution for the major conformational states of 1,2-dichloroethane (DCE) in three different solvents under ambient conditions using the Car\u2212Parrinello mixed quantum mechanics/molecular mechanics method. The solvents studied were water, DCE, and chloroform. Within the time scale investigated, we find a conformational equilibrium existing between the gauche and trans forms of DCE in all three solvents. In the chloroform solvent, the conformational transition occurs more frequently than in water solvent and in liquid DCE (i.e., DCE solute in DCE solvent). The population of gauche conformer is more in the case of water solvent, while the trans conformer dominates in chloroform solvent. We report a bimodal nature of the dipole moment distribution for DCE in all three solute\u2212solvents studied, where the peaks are attributed to the trans and\xa0\u2026","Total citations":"Cited by 12200920102011201220132014201520162017201820192020211112121","Scholar articles":"Solvent Dependence on Conformational Transition, Dipole Moment, and Molecular Geometry of 1, 2-Dichloroethane: Insight from Car\u2212 Parrinello Molecular Dynamics CalculationsNA Murugan, HW Hugosson, H \xc5gren\xa0- The Journal of Physical Chemistry B, 2008Cited by 12 Related articles All 8 versions",Title:"Solvent Dependence on Conformational Transition, Dipole Moment, and Molecular Geometry of 1, 2-Dichloroethane: Insight from Car\u2212 Parrinello Molecular Dynamics Calculations",URL:"https://pubs.acs.org/doi/abs/10.1021/jp8075029",Issue:47,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, S Yashonath","Publication date":"2005",Journal:"The Journal of Physical Chemistry B",Volume:109,Pages:"2014-2020",Publisher:"American Chemical Society",Description:"Isothermal\u2212isobaric ensemble Monte Carlo simulation of adamantane has been carried out with a variable shape simulation cell. The low-temperature crystalline phase and the room-temperature plastic crystalline phases have been studied employing the modified Williams potential. We show that at room temperature, the plastic crystalline phase transforms to the crystalline phase on increase in pressure. Further, we show that this is the same phase as the low-temperature ordered tetragonal phase of adamantane. The high-pressure ordered phase appears to be characterized by a slightly larger shift of the first peak toward a lower value of r in C\u2212C, C\u2212H, and H\u2212H radial distribution functions as compared to the low-temperature tetragonal phase. The coexistence curve between the crystalline and plastic crystalline phase has been obtained approximately up to a pressure of 4 GPa.","Total citations":"Cited by 122005200620072008200920102011201220132014201520162017201820192020202120222023511311","Scholar articles":"Pressure-induced ordering in adamantane: A Monte Carlo simulation studyNA Murugan, S Yashonath\xa0- The Journal of Physical Chemistry B, 2005Cited by 12 Related articles All 9 versions",Title:"Pressure-induced ordering in adamantane: A Monte Carlo simulation study",URL:"https://pubs.acs.org/doi/abs/10.1021/jp047178i",Issue:5,Source:"",Book:"",Conference:""},{Authors:"Dongwei Kang, Yanying Sun, N Arul Murugan, Da Feng, Fenju Wei, Jing Li, Xiangyi Jiang, Erik De Clercq, Christophe Pannecouque, Peng Zhan, Xinyong Liu","Publication date":"2020",Journal:"ACS Infectious Diseases",Volume:6,Pages:"2225-2234",Publisher:"American Chemical Society",Description:"Previous efforts in our lab have led to the development of human immunodeficiency virus type 1 (HIV-1) non-nucleoside reverse transcriptase inhibitor (NNRTI) thiophene[3,2-d]pyrimidine compound 1 (K-5a2) with promising activity against wild-type and mutant HIV-1 strains. In this work, a series of novel diarylpyrimidines derivatives carrying a structurally diverse motif at the right wing of the lead K-5a2 was designed and synthesized as potential anti-HIV-1 agents. The results demonstrated that 8a yielded exceptionally potent activity against HIV-1 wild-type (50% effective concentration (EC50) = 3.30 nM) and mutant strain RES056 (EC50 = 22.6 nM) in MT-4 cells; in the reverse transcriptase inhibitory assay, 8a (half maximal inhibitory concentration (IC50) = 0.028 \u03bcM) was remarkably superior to that of K-5a2 (IC50 = 0.300 \u03bcM) and comparable to that of etravirine (ETR; IC50 = 0.011 \u03bcM). Notably, 8a exhibited better\xa0\u2026","Total citations":"Cited by 11202120222023533","Scholar articles":"Structure\u2013activity relationship exploration of NNIBP tolerant region I leads to potent HIV-1 NNRTIsD Kang, Y Sun, NA Murugan, D Feng, F Wei, J Li\u2026\xa0- ACS Infectious Diseases, 2020Cited by 11 Related articles All 6 versions",Title:"Structure\u2013Activity Relationship Exploration of NNIBP Tolerant Region I Leads to Potent HIV-1 NNRTIs",URL:"https://pubs.acs.org/doi/abs/10.1021/acsinfecdis.0c00327",Issue:8,Source:"",Book:"",Conference:""},{Authors:"Yelisetty Venkata Suseela, Pardhasaradhi Satha, N Arul Murugan, Thimmaiah Govindaraju","Publication date":"2020",Journal:"Theranostics",Volume:10,Pages:10394,Publisher:"Ivyspring International Publisher",Description:"The selective recognition and imaging of oncogene specific G-quadruplex (GQ) structures holds great promise in the development of diagnostic therapy (theranostics) for cancer and has been challenging due to their structural dynamics and diversity. We report selective recognition of GQ by a small molecule through unique hybrid loop stacking and groove binding mode with turn on far-red fluorescence response and anticancer activity demonstrating the potential implications for GQ-targeted cancer theranostics.Methods: Biophysical investigation reveal the turn on far-red emission property of TGP18 for selective recognition of GQ. In cellulo studies including DNA damage and oxidative stress evaluation guided us to perform in vitro (3D spheroid) and in vivo (xenograft mice model) anti-cancer activity, and tumor tissue imaging to assess the theranostic potential of TGP18.Results: Neocuproine-based far-red turn on\xa0\u2026","Total citations":"Cited by 1120202021202220231433","Scholar articles":"Recognition of G-quadruplex topology through hybrid binding with implications in cancer theranosticsYV Suseela, P Satha, NA Murugan, T Govindaraju\xa0- Theranostics, 2020Cited by 11 Related articles All 9 versions",Title:"Recognition of G-quadruplex topology through hybrid binding with implications in cancer theranostics",URL:"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7482797/",Issue:23,Source:"",Book:"",Conference:""},{Authors:"Xin Li, Zilvinas Rinkevicius, Jacob Kongsted, N Arul Murugan, Hans \xc5gren","Publication date":"2012",Journal:"Journal of chemical theory and computation",Volume:8,Pages:"4766-4774",Publisher:"American Chemical Society",Description:"Electron paramagnetic resonance (EPR) imaging techniques provide a promising approach to detect amyloid structures which are of paramount importance in early-stage diagnosis of conformational diseases. Here, we report a combined molecular dynamics and density functional theory/molecular mechanics computational scheme for evaluation of the binding mechanism between a multifunctional spin label and the target amyloid protein. In addition, we consider evaluation of EPR spin Hamiltonian parameters with the aim of providing a better microscopic understanding and interpretation of EPR spectroscopy. The results from molecular dynamics simulations suggest that the oligothiophene conjugate part of the spin label interacts with hydrophobic residues of the amyloid protein through hydrophobic attraction and that both the N\u2013O bond length and the N\u2013O out-of-plane tilt angle in the nitroxide group are slightly\xa0\u2026","Total citations":"Cited by 112013201420152016201720182019202020212022412211","Scholar articles":"Binding mechanism and magnetic properties of a multifunctional spin label for targeted EPR imaging of amyloid proteins: Insight from atomistic simulations and first-principles calculationsX Li, Z Rinkevicius, J Kongsted, NA Murugan, H \xc5gren\xa0- Journal of Chemical Theory and Computation, 2012Cited by 11 Related articles All 5 versions",Title:"Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles\xa0\u2026",URL:"https://pubs.acs.org/doi/abs/10.1021/ct300606q",Issue:11,Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, N Arul Murugan, LC Pardo, S Busch, J Ll Tamarit, GJ Cuello, FJ Bermejo","Publication date":"2012",Journal:"The Journal of chemical physics",Volume:136,Pages:124514,Publisher:"AIP",Description:"Trans-1,2-dichloroethene (HClC=CClH) has several structural and dynamic anomalies between its low- and high-density liquid, previously found through neutron scattering experiments. To explain the microscopic origin of the differences found in those experiments, a series of molecular dynamics simulations were performed. The analysis of molecular short-range order shows that the number of molecules in the first neighbor shell is 12 for the high-density liquid and 11 for the low-density one. It also shows that the angular position of the center of mass of the first neighbor is roughly the same although the molecular orientation is not. In both liquids the first neighbor and its reference molecule arrange mainly in two configurations, each being the most probable in one of the liquids. First neighbors in the configuration that predominates in the high-density liquid tend to locate themselves closer to the reference molecule\xa0\u2026","Total citations":"Cited by 11201320142015201620172018201920202021202220232122211","Scholar articles":"Differences in first neighbor orientation behind the anomalies in the low and high density trans-1, 2-dichloroethene liquidM Rovira-Esteva, NA Murugan, LC Pardo, S Busch\u2026\xa0- The Journal of chemical physics, 2012Cited by 11 Related articles All 9 versions",Title:"Differences in first neighbor orientation behind the anomalies in the low and high density trans-1, 2-dichloroethene liquid",URL:"https://aip.scitation.org/doi/abs/10.1063/1.3697849",Issue:12,Source:"",Book:"",Conference:""},{Authors:"Komala Pandurangan, Bappaditya Roy, Kolla Rajasekhar, Yelisetty Venkata Suseela, Prachitha Nagendra, Abhishek Chaturvedi, Upadrasta R Satwik, N Arul Murugan, Upadrasta Ramamurty, Thimmaiah Govindaraju","Publication date":"2020",Journal:"ACS Applied Bio Materials",Volume:3,Pages:"3413-3422",Publisher:"American Chemical Society",Description:"Assembly and co-assemblies of peptide amphiphiles through specific noncovalent forces expand the space of molecular architectonics-driven construction of diverse nanoarchitectures with potential biological applications. In this work, cyclic dipeptide amphiphiles (CDPAs) of cyclo(Gly-Asp) with varying lengths of alkyl chains (C8\u2013C18) were synthesized, and their molecular organization was studied. The noncovalent interactions of the components, CDP and alkyl chain, drive the molecular self-assembly of CDPAs into well-defined and diverse nanoarchitectures such as nanotubes, nanospheres, nano/microsheets, and flowers. The co-assembly of CDPAs with biological molecules such as nucleosides was studied to ascertain their utility as potential drug delivery vehicles. Mechanical properties of these nanoarchitectures in nanoindentation study established them as robust in nature. A temperature-dependent NMR\xa0\u2026","Total citations":"Cited by 1020202021202220232341","Scholar articles":"Molecular architectonics of cyclic dipeptide amphiphiles and their application in drug deliveryK Pandurangan, B Roy, K Rajasekhar, YV Suseela\u2026\xa0- ACS Applied Bio Materials, 2020Cited by 10 Related articles All 4 versions",Title:"Molecular Architectonics of Cyclic Dipeptide Amphiphiles and Their Application in Drug Delivery",URL:"https://pubs.acs.org/doi/abs/10.1021/acsabm.0c00340",Issue:5,Source:"",Book:"",Conference:""},{Authors:"Naresh K Jena, \xc5sa Laurell Lyne, N Arul Murugan, Hans \xc5gren, Bj\xf6rn Birgisson","Publication date":"2017",Journal:"Materials and Structures",Volume:50,Pages:"1-9",Publisher:"Springer Netherlands",Description:"Understanding the properties of bitumen and its interaction with mineral aggregates is crucial for future strategies to improve roads and highways. Knowledge of basic molecular and electronic structures of bitumen, one out of the two main components of asphalt, poses a major step towards achieving such a goal. In the present work we employ atomistic simulation techniques to study the interaction of asphaltenes, a major constituent of bitumen, with quartz surfaces. As an effective means to tune adhesion or cohesion properties of asphaltenes and mineral surfaces, we propose chemical modification of the pristine asphaltene structure. By the choice of substituent and site of substitution we find that adhesion between the asphaltene molecule and the quartz surface can easily be improved at the same time as the cohesive interaction between the asphaltene units is reduced, while other substituents may lead\xa0\u2026","Total citations":"Cited by 1020182019202020212022202323122","Scholar articles":"Atomic level simulations of the interaction of asphaltene with quartz surfaces: role of chemical modifications and aqueous environmentNK Jena, \xc5L Lyne, N Arul Murugan, H \xc5gren\u2026\xa0- Materials and Structures, 2017Cited by 10 Related articles All 6 versions",Title:"Atomic level simulations of the interaction of asphaltene with quartz surfaces: role of chemical modifications and aqueous environment",URL:"https://link.springer.com/article/10.1617/s11527-016-0880-y",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Hans \xc5gren","Publication date":"2009",Journal:"The Journal of Physical Chemistry B",Volume:113,Pages:"3257-3263",Publisher:"American Chemical Society",Description:"The structural and dynamical properties of an individual molecule is much affected by changes in a surrounding solvent or protein environment. The focus of the present study is to investigate such changes between proteins and solvents, using as an illustrating example the structure and dynamics of 1,2-dichloroethane (DCE) within haloalkane dehalogenase (HAD) as protein and within water as solvent. We have studied DCE within HAD using Car\u2212Parrinello molecular dynamics calculations in a quantum mechanics/molecular mechanics set-up. We find that the C\u2212Cl bond length is shorter in HAD when compared to solution phase value, whereas the net atomic charges and dipole moment are significantly larger than the solution phase values. In contradiction to the usual trend that molecules in the vicinity of the proteins are less polar, we report the observation that the protein environment indeed polarizes the DCE\xa0\u2026","Total citations":"Cited by 10200920102011201220132014201520162017201820193331","Scholar articles":"1, 2-Dichloroethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical propertiesNA Murugan, H \xc5gren\xa0- The Journal of Physical Chemistry B, 2009Cited by 10 Related articles All 9 versions",Title:"1, 2-Dichloroethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical properties",URL:"https://pubs.acs.org/doi/abs/10.1021/jp808647c",Issue:11,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2005",Journal:"The Journal of Physical Chemistry B",Volume:109,Pages:"23955-23962",Publisher:"American Chemical Society",Description:"Detailed molecular simulations are carried out to investigate the effect of temperature on orientational order in cubane molecular crystal. We report a transition from an orientationally ordered to an orientationally disordered plastic crystalline phase in the temperature range 425\u2212450 K. This is similar to the experimentally reported transition at 395 K. The nature of this transition is first order and is associated with a 4.8% increase in unit cell volume that is comparable to the experimentally reported unit cell volume change of 5.4% (Phys. Rev. Lett. 1997, 78, 4938). An orientational order parameter, \u03b7(T), has been defined in terms of average angle of libration of a molecular 3-fold axis and the orientational melting has been characterized by using \u03b7(T). The orientational melting is associated with an anomaly in specific heat at constant pressure (CP) and compressibility (\u03ba). The enthalpy of transition and entropy of transition\xa0\u2026","Total citations":"Cited by 102006200720082009201020112012201320142015201620172018201920202021202211122111","Scholar articles":"Orientational melting and reorientational motion in a cubane molecular crystal: A molecular simulation studyNA Murugan\xa0- The Journal of Physical Chemistry B, 2005Cited by 10 Related articles All 8 versions",Title:"Orientational melting and reorientational motion in a cubane molecular crystal: A molecular simulation study",URL:"https://pubs.acs.org/doi/abs/10.1021/jp052535q",Issue:50,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Prashanth S Javali, Chitra Jeyaraj Pandianb, Muhammad Akhtar Ali, Vaibhav Srivastava, Jeyakanthan Jeyaraman","Publication date":"2022",Journal:"Physical Chemistry Chemical Physics",Volume:24,Pages:"20371-20380",Publisher:"Royal Society of Chemistry",Description:"New variants of SARS-CoV-2 are being reported worldwide. The World Health Organization has reported Alpha (B.1.1.7), Beta (B.1.351), Gamma (P.1), Delta (B.1.617.2) and Omicron (B.1.1.529) as the variants of concern. There are speculations that the variants might evade the host immune responses induced by currently available vaccines and develop resistance to drugs under consideration. The first step of viral infection in COVID-19 occurs through the interaction of the spike protein's receptor-binding domain (RBD) with the peptidase domain of the human ACE-2 (hACE-2) receptor. This study aims to get a molecular-level understanding of the mechanism behind the increased infection rate in the alpha variant. We have computationally studied the spike protein interaction in both the wild-type and B.1.1.7 variant with the hACE-2 receptor using molecular dynamics and MM-GBSA based binding free energy\xa0\u2026","Total citations":"Cited by 92021202263","Scholar articles":"Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B. 1.1. 7NA Murugan, PS Javali, CJ Pandianb, MA Ali\u2026\xa0- Physical Chemistry Chemical Physics, 2022Cited by 9 Related articles All 12 versions",Title:"Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B. 1.1. 7",URL:"https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp00469k",Issue:34,Source:"",Book:"",Conference:""},{Authors:"Abhishek Mishra, Meenakshi Choudhary, Trupti R Das, Pupulata Saren, Prama Bhattacherjee, Nitika Thakur, Sunil Kumar Tripathi, Shashank Upadhaya, Heui-Soo Kim, Natarajan Arul Murugan, Ashutosh Tiwari, Santanu Patra, Chaudhery Mustansar Hussain, Anshuman Mishra, Sudheesh K Shukla, Girish M Joshi","Publication date":"2021",Journal:"",Volume:98,Pages:100164,Publisher:"Elsevier",Description:"COVID-19 is considered as a major public health problem caused by the SARS CoV-2. This Viral infection is known to induce worldwide pandemic in short period of time. Emerging evidence suggested that the transmission control and drug therapy may influence the preventive measures extensively as the host surrounding environment and pathogenic mechanism may contribute to the pandemic condition earlier in COVID-19 disease. Although, several animals identified as reservoir to date, however human-to-human transmission is well documented. Human beings are sustaining the virus in the communities and act as an amplifier of the virus. Human activities i.e., living with the patient, touching patient waste etc. in the surrounding of active patients or asymptomatic persons cause significant risk factors for transmission. On the other hand, drug target and mechanism to destroy the virus or virus inhibition depends\xa0\u2026","Total citations":"Cited by 92022202371","Scholar articles":"Sustainable chemical preventive models in COVID-19: Understanding, innovation, adaptations, and impactA Mishra, M Choudhary, TR Das, P Saren\u2026\xa0- Journal of the Indian Chemical Society, 2021Cited by 9 Related articles All 9 versions",Title:"Sustainable chemical preventive models in COVID-19: Understanding, innovation, adaptations, and impact",URL:"https://www.sciencedirect.com/science/article/pii/S0019452221001643",Issue:10,Source:"Journal of the Indian Chemical Society",Book:"",Conference:""},{Authors:"Anna M Grabarz, Beata J\u0119drzejewska, Agnieszka Skotnicka, N Arul Murugan, Filip Patalas, Wojciech Bartkowiak, Denis Jacquemin, Borys O\u015bmia\u0142owski","Publication date":"2019",Journal:"Dyes and Pigments",Volume:170,Pages:107481,Publisher:"Elsevier",Description:"A series of novel BF2 complexes, bearing a five-membered heterocyclic ring (with X\u202f=\u202fNMe, O, and S), were synthesized and characterized with a focus on the influence of atom exchange on the photophysical properties of both unsubstituted and dimethylamino derivatives. The experimental results show that the optical spectra substantially differ in both sets of dyes. In particular, the dimethylamino series are more strongly affected by heteroatom substitution, i.e., the insertion of X\u202f=\u202fO or X\u202f=\u202fS in lieu of X\u202f=\u202fNMe causes substantial bathochromic shifts of the absorption and emission bands, as well as marked changes in their topologies. In contrast, the optical spectra of the unsubstituted compounds undergo only relatively small red-shifts, and no variation of band shapes is observed. Moreover, the measured absorption spectra of the unsubstituted compounds bearing X\u202f=\u202fNMe and X\u202f=\u202fO are almost\xa0\u2026","Total citations":"Cited by 920192020202120221224","Scholar articles":"The impact of the heteroatom in a five-membered ring on the photophysical properties of difluoroboratesAM Grabarz, B J\u0119drzejewska, A Skotnicka\u2026\xa0- Dyes and Pigments, 2019Cited by 9 Related articles All 3 versions",Title:"The impact of the heteroatom in a five-membered ring on the photophysical properties of difluoroborates",URL:"https://www.sciencedirect.com/science/article/pii/S0143720819303997",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Robert Zale\u015bny, Hans \xc5gren","Publication date":"2018",Journal:"Physical Chemistry Chemical Physics",Volume:20,Pages:"20334-20339",Publisher:"Royal Society of Chemistry",Description:"Optical imaging of amyloid fibrils serves as a cost-effective route for the diagnosis of Alzheimer-like conformational diseases. However, the challenge here is to optimize the binding affinity and photophysical properties of the optical imaging agents in a way specific to certain types of amyloids. In a few occasions it is shown that novel optical imaging agents can be designed to bind to a particular type of amyloid fibril with larger binding affinity and specificity. There is also a recent report on photoluminescent polythiophenes which display photophysical properties that can be used to distinguish the variants or subtypes of amyloids (J. Rasmussen et al., Proc. Natl. Acad. Sci. U. S. A., 2017, 114(49), 13018\u201313023). Based on a multiscale modeling approach, here, we report on the complementary aspect that the photophysical properties of a benzothiazole based optical probe (referred to as BTA-3) can be specific to the\xa0\u2026","Total citations":"Cited by 920182019202020212022202313311","Scholar articles":"Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrilsNA Murugan, R Zale\u015bny, H \xc5gren\xa0- Physical Chemistry Chemical Physics, 2018Cited by 9 Related articles All 8 versions",Title:"Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils",URL:"https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03274b",Issue:31,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, RS Rao, S Yashonath, S Ramasesha, BK Godwal","Publication date":"2005",Journal:"The Journal of Physical Chemistry B",Volume:109,Pages:"17296-17303",Publisher:"American Chemical Society",Description:"We report simulations of adamantane by carefully combining ab initio and empirical approaches to enable simulations with internal degrees of freedom on crystalline adamantane up to a pressure of 26 GPa. Two sets of simulations, assuming the adamantane molecule as a rigid (RB) and flexible body (FB), have been carried out as a function of pressure up to 26 GPa to understand changes in the crystal structure as well as molecular structure. The flexible body simulations have been performed by including 6 lowest frequency internal modes (obtained from DFT calculations performed with Gaussian98) out of the total of 72. The calculated variation in c/a and V/V0 from the RB and FB calculations as a function of pressure have been compared with the experimental curve. Other relevant thermodynamic and structural properties reported are the radial distribution functions, deviation in the position of a given type of\xa0\u2026","Total citations":"Cited by 92005200620072008200920102011201220132014201520162017201820192020202120222023111111111","Scholar articles":"High-pressure study of adamantane: Variable shape simulations up to 26 GPaNA Murugan, RS Rao, S Yashonath, S Ramasesha\u2026\xa0- The Journal of Physical Chemistry B, 2005Cited by 9 Related articles All 9 versions",Title:"High-pressure study of adamantane: Variable shape simulations up to 26 GPa",URL:"https://pubs.acs.org/doi/abs/10.1021/jp053542h",Issue:36,Source:"",Book:"",Conference:""},{Authors:"Han Ju, N Arul Murugan, Lingxin Hou, Ping Li, Laura Guizzo, Ying Zhang, Chiara Bertagnin, Xiujie Kong, Dongwei Kang, Ruifang Jia, Xiuli Ma, Ruikun Du, Vasanthanathan Poongavanam, Arianna Loregian, Bing Huang, Xinyong Liu, Peng Zhan","Publication date":"2021",Journal:"Journal of Medicinal Chemistry",Volume:64,Pages:"17992-18009",Publisher:"American Chemical Society",Description:"Our previous efforts have proved that modifications targeting the 150-cavity of influenza neuraminidase can achieve more potent and more selective inhibitors. In this work, four subseries of C5-NH2 modified oseltamivir derivatives were designed and synthesized to explore every region inside the 150-cavity. Among them, compound 23d was exceptionally potent against the whole panel of Group-1 NAs with IC50 values ranging from 0.26 to 0.73 nM, being 15\u201353 times better than oseltamivir carboxylate (OSC) and 7\u201311 times better than zanamivir. In cellular assays, 23d showed more potent or equipotent antiviral activities against corresponding virus strains compared to OSC with no cytotoxicity. Furthermore, 23d exhibited high metabolic stability in human liver microsomes (HLM) and low inhibitory effect on main cytochrome P450 enzymes. Notably, 23d displayed favorable druggability in vivo and potent antiviral\xa0\u2026","Total citations":"Cited by 82022202353","Scholar articles":"Identification of C5-NH2 modified oseltamivir derivatives as novel influenza neuraminidase inhibitors with highly improved antiviral activities and favorable druggabilityH Ju, NA Murugan, L Hou, P Li, L Guizzo, Y Zhang\u2026\xa0- Journal of Medicinal Chemistry, 2021Cited by 8 Related articles All 5 versions",Title:"Identification of C5-NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable\xa0\u2026",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.1c01366",Issue:24,Source:"",Book:"",Conference:""},{Authors:"Kanagasabai Balamurugan, Natarajan Arul Murugan, Hans \xc5gren","Publication date":"2016",Journal:"ACS chemical neuroscience",Volume:7,Pages:"1698-1705",Publisher:"American Chemical Society",Description:"Positron emission tomography (PET) tracers play an important role in the diagnosis of Alzheimer\u2019s disease, a condition that leads to progressive dementia and memory loss. A high binding affinity and specificity of the PET tracers to amyloid oligomers and fibrils are crucial for their successful application as diagnostic agents. In this sense, it is essential to design PET tracers with enhanced binding affinities, which can lead to more precise and earlier detection of Alzheimer\u2019s disease conditions. The application of in silico methodology for the design and development of efficient PET tracers may serve as an important route to improved Alzheimer\u2019s disease diagnosis. In this work, the performance of widely used computational methods is explored for predicting experimental binding affinities of styrylbenzoxazole (SB) derivatives against a common amyloid protofibril. By performing docking, molecular dynamics, and\xa0\u2026","Total citations":"Cited by 820172018201920202021202222211","Scholar articles":"Multistep modeling strategy to improve the binding affinity prediction of PET tracers to A\u03b242: case study with styrylbenzoxazole derivativesK Balamurugan, NA Murugan, H \xc5gren\xa0- ACS Chemical Neuroscience, 2016Cited by 8 Related articles All 4 versions",Title:"Multistep Modeling Strategy To Improve the Binding Affinity Prediction of PET Tracers to A\u03b242: Case Study with Styrylbenzoxazole Derivatives",URL:"https://pubs.acs.org/doi/abs/10.1021/acschemneuro.6b00216",Issue:12,Source:"",Book:"",Conference:""},{Authors:"Thomas Hede, N Arul Murugan, Jacob Kongsted, Caroline Leck, Hans \xc5gren","Publication date":"2014",Journal:"The Journal of Physical Chemistry A",Volume:118,Pages:"1879-1886",Publisher:"American Chemical Society",Description:"Black carbon soot (BS) is considered to be the second most contributing organic matter next to carbon dioxide for the global warming effect. There is, however, so far no consensus on the quantitative warming effect due to the increased distribution of black carbon in the atmosphere. A recent report (Science 2012, 337, 1078) suggests that due to BS there is only a few percentage enhancement in absorption of BS-immersed aerosols. To get proper interpretation of the available experimental data, it becomes essential to obtain details of the microscopic origin of the absorption and scattering processes of the aerosol clusters due to the presence of soot. However, so far, due to the large spatial scale and the need for a quantum mechanical description of the particles involved in the absorption and scattering, this quest has posed an insurmountable challenge. In the present work we propose the use of a multiscale\xa0\u2026","Total citations":"Cited by 8201420152016201720182019202020212022112112","Scholar articles":"Simulations of light absorption of carbon particles in nanoaerosol clustersT Hede, NA Murugan, J Kongsted, C Leck, H \xc5gren\xa0- The Journal of Physical Chemistry A, 2014Cited by 8 Related articles All 10 versions",Title:"Simulations of light absorption of carbon particles in nanoaerosol clusters",URL:"https://pubs.acs.org/doi/abs/10.1021/jp412384j",Issue:10,Source:"",Book:"",Conference:""},{Authors:"Chuka Okoli, Selvaraj Sengottaiyan, N Arul Murugan, Asalapuram R Pavankumar, Hans \xc5gren, Gunaratna Kuttuva Rajarao","Publication date":"2013",Journal:"Journal of Biomolecular Structure and Dynamics",Volume:31,Pages:"1182-1190",Publisher:"Routledge",Description:"The design of novel protein\u2013nanoparticle hybrid systems has applications in many fields of science ranging from biomedicine, catalysis, water treatment, etc. The main barrier in devising such tool is lack of adequate information or poor understanding of protein\u2013ligand chemistry. Here, we establish a new strategy based on computational modeling for protein and precursor linkers that can decorate the nanoparticles. Moringa oleifera (MO2.1) seed protein that has coagulation and antimicrobial properties was used. Superparamagnetic nanoparticles (SPION) with precursor ligands were used for the protein\u2013ligand interaction studies. The molecular docking studies reveal that there are two binding sites, one is located at the core binding site; tetraethoxysilane (TEOS) or 3-aminopropyl trimethoxysilane (APTES) binds to this site while the other one is located at the side chain residues where trisodium citrate (TSC) or Si60\xa0\u2026","Total citations":"Cited by 8201420152016201720182019202020212022121121","Scholar articles":"In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalizationC Okoli, S Sengottaiyan, N Arul Murugan\u2026\xa0- Journal of Biomolecular Structure and Dynamics, 2013Cited by 8 Related articles All 5 versions",Title:"In silico modeling and experimental evidence of coagulant protein interaction with precursors for nanoparticle functionalization",URL:"https://www.tandfonline.com/doi/abs/10.1080/07391102.2012.726534",Issue:10,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, H\xe5kan Wilhelm Hugosson","Publication date":"2008",Journal:"Physical Chemistry Chemical Physics",Volume:10,Pages:"6135-6143",Publisher:"Royal Society of Chemistry",Description:"Solvation shell structure of a 7-piperidino-5,9-methanobenzo[8] annulene (PMA) in water has been investigated in ambient conditions using both molecular dynamics (MD) and Car-Parrinello molecular dynamics (CPMD) calculations. From the MD calculations, we find that this molecule exists in three major conformational states out of which two are in twist-boat forms and one in chair form. Due to the limited time scale accessible in CPMD simulations, we have studied all the three conformational states separately using CPMD. The molecular geometry, electronic charge distribution and solvation structure for all three forms are investigated. The stability order of the chair and twist-boat conformations in water solvent has been reversed when compared to the gaseous phase results and in the case of polar aprotic solvents (J. Org. Chem., 1999, 61, 5979). From the radial distribution function, we find that the solvent\xa0\u2026","Total citations":"Cited by 82008200920102011201213211","Scholar articles":"Investigations into conformational transitions and solvation structure of a 7-piperidino-5, 9-methanobenzo [8] annulene in waterNA Murugan, HW Hugosson\xa0- Physical Chemistry Chemical Physics, 2008Cited by 8 Related articles All 11 versions",Title:"Investigations into conformational transitions and solvation structure of a 7-piperidino-5, 9-methanobenzo [8] annulene in water",URL:"https://pubs.rsc.org/en/content/articlehtml/2008/cp/b805505j",Issue:40,Source:"",Book:"",Conference:""},{Authors:"Madhu Ramesh, Anand Acharya, N Arul Murugan, Hiriyakkanavar Ila, Thimmaiah Govindaraju","Publication date":"2021",Journal:"ChemBioChem",Volume:22,Pages:"3348-3357",Publisher:"",Description:"Alzheimer's disease is characterized by the accumulation of amyloid beta (A\u03b2) and Tau aggregates in the brain, which induces various pathological events resulting in neurodegeneration. There have been continuous efforts to develop modulators of the A\u03b2 and Tau aggregation process to halt or modify disease progression. A few small\u2010molecule\u2010based inhibitors that target both A\u03b2 and Tau pathology have been reported. Here, we report the screening of a targeted library of small molecules to modulate A\u03b2 and Tau aggregation together with their in\u2005vitro, in\u2005silico and cellular studies. In\u2005vitro ThT fluorescence assay, dot blot assay, gel electrophoresis and transmission electron microscopy (TEM) results have shown that thiophene\u2010based lead molecules effectively modulate A\u03b2 aggregation and inhibit Tau aggregation. In\u2005silico studies performed by employing molecular docking, molecular dynamics and binding\xa0\u2026","Total citations":"Cited by 72022202343","Scholar articles":"Thiophene\u2010Based Dual Modulators of A\u03b2 and Tau AggregationM Ramesh, A Acharya, NA Murugan, H Ila\u2026\xa0- ChemBioChem, 2021Cited by 7 Related articles All 3 versions Thiophene-Based Dual Modulators of A\u03b2 and Tau Aggregation.M Ramesh, A Acharya, NA Murugan, H Ila\u2026\xa0- Chembiochem: a European Journal of Chemical\xa0\u2026, 2021",Title:"Thiophene\u2010Based Dual Modulators of A\u03b2 and Tau Aggregation",URL:"https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cbic.202100383",Issue:23,Source:"",Book:"",Conference:""},{Authors:"Charuvaka Muvva, N Arul Murugan, Venkata Surya Kumar Choutipalli, Venkatesan Subramanian","Publication date":"2019",Journal:"",Volume:59,Pages:"4100-4115",Publisher:"American Chemical Society",Description:"Sirtuins are a family of nicotinamide adenine dinucleotide (NAD+)-dependent enzymes, which undergo robust deacetylase activity, resulting in the production of nicotinamide. It is well known that nicotinamide, which is one of the products, can also act as an inhibitor for further deacetylation process by forming NAD+ again. Hence, the removal of nicotinamide from sirtuins is a demanding process, and the mechanistic understanding of the process remains elusive. In this investigation, we have made an attempt to unravel the unbinding pathways of nicotinamide from SIRT1, SIRT2, and SIRT3 (SIRT1\u20133) using Random Acceleration Molecular Dynamics (RAMD) Simulations, and we have successfully identified various unbinding channels. The selectivity of the egression channel is determined by using a thorough analysis of the frequency of egression trajectories. Similarly, various inhibitors have been docked with the\xa0\u2026","Total citations":"Cited by 720202021202220232221","Scholar articles":"Unraveling the unbinding pathways of products formed in catalytic reactions involved in SIRT1\u20133: A random acceleration molecular dynamics simulation studyC Muvva, NA Murugan, VS Kumar Choutipalli\u2026\xa0- Journal of Chemical Information and Modeling, 2019Cited by 7 Related articles All 4 versions",Title:"Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1\u20133: A Random Acceleration Molecular Dynamics Simulation Study",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00513",Issue:10,Source:"Journal of chemical information and modeling",Book:"",Conference:""},{Authors:"Esther Jamir, Himakshi Sarma, Lipsa Priyadarsinee, Selvaraman Nagamani, Kikrusenuo Kiewhuo, Anamika Singh Gaur, Ravindra K Rawal, Natarajan Arul Murugan, Venkatesan Subramanian, G Narahari Sastry","Publication date":"2022",Journal:"Journal of Chemical Sciences",Volume:134,Pages:57,Publisher:"Springer India",Description:"Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple targets with a single drug by employing drug repurposing known as the polypharmacology approach may be an optimised strategy for the development of effective therapeutics. In this study, virtual screening has been carried out on seven popular SARS-CoV-2 targets (3CLpro, PLpro, RdRp (NSP12), NSP13, NSP14, NSP15, and NSP16). A total of 4015 approved drugs were screened against these targets. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected based on the docking score, ability to interact with four or more targets and having a reasonably good number of interactions with key residues in the targets. The MD simulations\xa0\u2026","Total citations":"Cited by 62022202351","Scholar articles":"Applying polypharmacology approach for drug repurposing for SARS-CoV2E Jamir, H Sarma, L Priyadarsinee, S Nagamani\u2026\xa0- Journal of Chemical Sciences, 2022Cited by 6 Related articles All 12 versions",Title:"Applying polypharmacology approach for drug repurposing for SARS-CoV2",URL:"https://link.springer.com/article/10.1007/s12039-022-02046-0",Issue:2,Source:"",Book:"",Conference:""},{Authors:"Lukas Gebauer, N Arul Murugan, Ole Jensen, J\xfcrgen Brockm\xf6ller, Muhammad Rafehi","Publication date":"2022",Journal:"Biochemical pharmacology",Volume:197,Pages:114871,Publisher:"Elsevier",Description:"Stereoselectivity is important in many pharmacological processes but its impact on drug membrane transport is scarcely understood. Recent studies showed strong stereoselective effects in the cellular uptake of fenoterol by the organic cation transporters OCT1 and OCT2. To provide possible molecular explanations, homology models were developed and the putative interactions between fenoterol enantiomers and key residues explored in silico through computational docking, molecular dynamics simulations, and binding free energy calculations as well as in vitro by site-directed mutagenesis and cellular uptake assays. Our results suggest that the observed 1.9-fold higher maximum transport velocity (vmax) for (R,R)- over (S,S)-fenoterol in OCT1 is because the enantiomers bind to two distinct binding sites. Mutating PHE355 and ILE442, predicted to interact with (R,R)-fenoterol, reduced the vmax ratio to 1.5 and 1\xa0\u2026","Total citations":"Cited by 620226","Scholar articles":"Molecular basis for stereoselective transport of fenoterol by the organic cation transporters 1 and 2L Gebauer, NA Murugan, O Jensen, J Brockm\xf6ller\u2026\xa0- Biochemical pharmacology, 2022Cited by 6 Related articles All 4 versions",Title:"Molecular basis for stereoselective transport of fenoterol by the organic cation transporters 1 and 2",URL:"https://www.sciencedirect.com/science/article/pii/S0006295221004974",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Natarajan Arul Murugan, Charuvaka Muvva, Chitra Jeyarajpandian, Jeyaraman Jeyakanthan, Venkatesan Subramanian","Publication date":"2020",Journal:"International Journal of Molecular Sciences",Volume:21,Pages:7648,Publisher:"Multidisciplinary Digital Publishing Institute",Description:"Monoamine oxidase B (MAOB) is expressed in the mitochondrial membrane and has a key role in degrading various neurologically active amines such as benzylamine, phenethylamine and dopamine with the help of Flavin adenine dinucleotide (FAD) cofactor. The Parkinson\u2019s disease associated symptoms can be treated using inhibitors of MAO-B as the dopamine degradation can be reduced. Currently, many inhibitors are available having micromolar to nanomolar binding affinities. However, still there is demand for compounds with superior binding affinity and binding specificity with favorable pharmacokinetic properties for treating Parkinson\u2019s disease and computational screening methods can be majorly recruited for this. However, the accuracy of currently available force-field methods for ranking the inhibitors or lead drug-like compounds should be improved and novel methods for screening compounds need to be developed. We studied the performance of various force-field-based methods and data driven approaches in ranking about 3753 compounds having activity against the MAO-B target. The binding affinities computed using autodock and autodock-vina are shown to be non-reliable. The force-field-based MM-GBSA also under-performs. However, certain machine learning approaches, in particular KNN, are found to be superior, and we propose KNN as the most reliable approach for ranking the complexes to reasonable accuracy. Furthermore, all the employed machine learning approaches are also computationally less demanding.","Total citations":"Cited by 6202120222023231","Scholar articles":"Performance of Force-Field-and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein\u2013Inhibitor Complexes in Relevance to Developing Parkinson\u2019s TherapeuticsNA Murugan, C Muvva, C Jeyarajpandian\u2026\xa0- International Journal of Molecular Sciences, 2020Cited by 6 Related articles All 10 versions",Title:"Performance of Force-Field-and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein\u2013Inhibitor Complexes in Relevance to Developing Parkinson\u2019s Therapeutics",URL:"https://www.mdpi.com/857784",Issue:20,Source:"",Book:"",Conference:""},{Authors:"Ashutosh Tiwari, N Arul Murugan, Rajeev Ahuja","Publication date":"2016",Journal:"",Volume:"",Pages:"",Publisher:"John Wiley & Sons",Description:"The engineering of materials with advanced features is driving the research towards the design of innovative materials with high performances. New materials often deliver the best solution for structural applications, precisely contributing towards the finest combination of mechanical properties and low weight. The mimicking of nature's principles lead to a new class of structural materials including biomimetic composites, natural hierarchical materials and smart materials. Meanwhile, computational modeling approaches are the valuable tools complementary to experimental techniques and provide significant information at the microscopic level and explain the properties of materials and their very existence. The modeling also provides useful insights to possible strategies to design and fabricate materials with novel and improved properties. The book brings together these two fascinating areas and offers a comprehensive view of cutting-edge research on materials interfaces and technologies the engineering materials. The topics covered in this book are divided into 2 parts: Engineering of Materials, Characterizations & Applications and Computational Modeling of Materials. The chapters include the following: Mechanical and resistance behavior of structural glass beams Nanocrystalline metal carbides-microstructure characterization SMA-reinforced laminated glass panel Sustainable sugarcane bagasse cellulose for papermaking Electrospun scaffolds for cardiac tissue engineering Bio-inspired composites Density functional theory for studying extended systems First principles based approaches for modeling materials Computer aided materials\xa0\u2026","Total citations":"Cited by 620202021202224","Scholar articles":"Advanced Engineering Materials and ModelingA Tiwari, NA Murugan, R Ahuja - 2016Cited by 6 Related articles All 2 versions",Title:"Advanced Engineering Materials and Modeling",URL:"https://books.google.com/books?hl=en&lr=&id=kU3ODAAAQBAJ&oi=fnd&pg=PP2&dq=info:4zvrO7jWuEcJ:scholar.google.com&ots=dbEdiSFS4L&sig=qMYlTLAoBIwH5tp9TVlUT2-ypvY",Issue:"",Source:"",Book:"",Conference:""},{Authors:"S Sarveswari, A Srikanth, N Arul Murugan, V Vijayakumar, Jerry P Jasinski, Hanna C Beauchesne, Ethan E Jarvis","Publication date":"2015",Journal:"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",Volume:136,Pages:"1010-1017",Publisher:"Elsevier",Description:"3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones were synthesized and characterized by FTIR, 1H NMR, 13C NMR, HSQC, DEPT-135. In addition the compound 3E-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one was subjected to the single crystal X-ray diffraction studies. Density functional theory calculations were carried out for this chalcone and its derivatives to investigate into their electronic structure, chemical reactivity, linear and non-linear optical properties. The structure predicted from DFT for chalcone is in good agreement with the structure from XRD measurement.","Total citations":"Cited by 62016201720182019202020212121","Scholar articles":"Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into their electronic structure using DFT calculationsS Sarveswari, A Srikanth, NA Murugan, V Vijayakumar\u2026\xa0- Spectrochimica Acta Part A: Molecular and\xa0\u2026, 2015Cited by 6 Related articles All 7 versions",Title:"Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into\xa0\u2026",URL:"https://www.sciencedirect.com/science/article/pii/S1386142514014826",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Ignat Harczuk, N Arul Murugan, Olav Vahtras, H \xc5gren","Publication date":"2014",Journal:"Journal of chemical theory and computation",Volume:10,Pages:"3492-3502",Publisher:"American Chemical Society",Description:"The aim of this study is to identify the responsible molecular forms for the pH dependent optical properties of the deGFP1 green fluorescent protein mutant. We have carried out static and dynamic type calculations for all four protonation states of the chromophore to unravel the contributions due to finite temperature and the flexible protein backbone on the pH dependent optical properties. In particular, we have used a combined molecular dynamics and density functional\u2013molecular mechanics linear response approach by means of which the optical property calculations were carried out for the chromophore in the explicitly treated solvent and bioenvironment. Two different models were used to describe the environment\ue5f8electronic embedding and polarizable electronic embedding\ue5f8accounting for the polarization of the chromophore and the mutual polarization between the chromophore and the environment\xa0\u2026","Total citations":"Cited by 62015201620172018201920202021202220231311","Scholar articles":"Studies of pH-sensitive optical properties of the deGFP1 green fluorescent protein using a unique polarizable force fieldI Harczuk, NA Murugan, O Vahtras, H \xc5gren\xa0- Journal of Chemical Theory and Computation, 2014Cited by 6 Related articles All 4 versions",Title:"Studies of pH-sensitive optical properties of the deGFP1 green fluorescent protein using a unique polarizable force field",URL:"https://pubs.acs.org/doi/abs/10.1021/ct5001318",Issue:8,Source:"",Book:"",Conference:""},{Authors:"Ananda Rama Krishnan Selvaraj, N Arul Murugan, Hans \xc5gren","Publication date":"2012",Journal:"The Journal of Physical Chemistry A",Volume:116,Pages:"11702-11708",Publisher:"American Chemical Society",Description:"Classical and Car\u2013Parrinello molecular dynamics simulations are performed to study the solvent effect on the conformational distribution of asparagine. Conformational populations obtained from the simulations in gas phase and in nonpolar chloroform solvent are in agreement with the most probable single conformation of asparagine in the gas phase measured in recent laser ablation with molecular beam Fourier transform microwave spectroscopy experiments. We rationalize that intramolecular hydrogen bonding and dipole\u2013dipole interactions between carbonyl groups dictate such a conformational locking to a single asparagine conformer. The solvent polarity induced interlocking or intermolecular hydrogen bonding with water solvent molecules destabilizes the (NH\xb7\xb7\xb7O\ue5fbC) bonding between side chain and terminal groups of asparagine, while not essentially affecting the (NH\xb7\xb7\xb7O\ue5fbC) intramolecular hydrogen\xa0\u2026","Total citations":"Cited by 6201420152016201720182112","Scholar articles":"Solvent Polarity-Induced Conformational Unlocking of AsparagineARK Selvaraj, NA Murugan, H \xc5gren\xa0- The Journal of Physical Chemistry A, 2012Cited by 6 Related articles All 5 versions",Title:"Solvent Polarity-Induced Conformational Unlocking of Asparagine",URL:"https://pubs.acs.org/doi/abs/10.1021/jp307715n",Issue:47,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Prakash Chandra Jha","Publication date":"2009",Journal:"Molecular Physics",Volume:107,Pages:"1689-1695",Publisher:"Taylor & Francis Group",Description:"Anthracene molecular crystal has been investigated up to a pressure of 10.5 GPa at room temperature using variable shape variable size Monte Carlo simulations in an isothermal\u2013isobaric ensemble. We have reported various structural quantities, such as cell parameters and unit cell volume, as a function of pressure and compared them with the experimental results [J. Chem. Phys. 119, 1078 (2003)]. The pressure dependence of angles \u03b8, \u03b4 and \u03c7 which describe the relative packing of molecules in the crystal has been calculated. We report that anthracene molecular crystal does not exhibit any first order phase transition up to a pressure of 10.5 GPa which is consistent with the experimental observations by Oehzelt et al. [Phys. Rev. B 66, 174104 (2002)]. The calculated equation of state (EOS) has been fitted to a Murnaghan-type EOS with good agreement. The calculated bulk modulus and the pressure derivative\xa0\u2026","Total citations":"Cited by 6201120122013201420152211","Scholar articles":"Pressure dependence of crystal structure and molecular packing in anthraceneN Arul Murugan, P Chandra Jha\xa0- Molecular Physics, 2009Cited by 6 Related articles All 7 versions",Title:"Pressure dependence of crystal structure and molecular packing in anthracene",URL:"https://www.tandfonline.com/doi/abs/10.1080/00268970903025683",Issue:16,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2005",Journal:"The Journal of chemical physics",Volume:123,Pages:"094508",Publisher:"AIP",Description:"Extensive molecular simulations are carried out as a function of temperature to understand and quantify the conformational disorder in molecular crystals of 4-vinyl benzoic acid. The conformational disorder is found to be dynamic and associated with a flip-flop motion of vinyl groups. The population of minor conformer is less than 3% up to and is 13.2% at and these results are consistent with the experimental observations. At still higher temperatures, the population of minor conformer increases up to 25%. The evolution of structure at both molecular and unit-cell level of the molecular crystal as a function of temperature has been characterized by various quantities such as radial distribution functions, average cell parameters, volume, and interaction energies. The van\u2019t Hoff plot shows a nonlinear behavior at lower temperatures as it has been reported recently by Ogawa and co-workers in the case of stilbene\xa0\u2026","Total citations":"Cited by 6200520062007200820092010201111121","Scholar articles":"Temperature-induced dynamical conformational disorder in 4-vinyl benzoic acid molecular crystals: A molecular simulation studyNA Murugan\xa0- The Journal of chemical physics, 2005Cited by 6 Related articles All 9 versions",Title:"Temperature-induced dynamical conformational disorder in 4-vinyl benzoic acid molecular crystals: A molecular simulation study",URL:"https://aip.scitation.org/doi/abs/10.1063/1.2011387",Issue:9,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, K Muruga Poopathi Raja, NT Saraswathi","Publication date":"2021",Journal:"",Volume:"",Pages:"261-284",Publisher:"Springer, Singapore",Description:"Three types of chemical entities, namely, small organic molecules (organics), peptides, and biologics, are mainly used as drug candidates for the treatment of various diseases. Even though the peptide drugs are known since 1920 in association with the clinical use of insulin, only a limited number of peptides are currently used for therapeutics due to various disadvantages associated with them such as limited serum and blood stability, oral bioavailability, and permeability. Since, through chemical modifications and structure tuning, many of these limitations can be overcome, peptide-based drugs are gaining attention in pharmaceutical research. As of today, there are more than 60 peptide-based drugs approved by FDA, and over 150 peptides are in the advanced clinical studies. In this book chapter, the peptide-based lead compounds and drugs available for treating various viral diseases and their\xa0\u2026","Total citations":"Cited by 52022202341","Scholar articles":"Peptide-based antiviral drugsNA Murugan, KMP Raja, NT Saraswathi\xa0- Antiviral Drug Discovery and Development, 2021Cited by 5 Related articles All 7 versions",Title:"Peptide-Based Antiviral Drugs",URL:"https://link.springer.com/chapter/10.1007/978-981-16-0267-2_10",Issue:"",Source:"",Book:"Antiviral Drug Discovery and Development",Conference:""},{Authors:"N Arul Murugan, Robert Zales\u0301ny","Publication date":"2020",Journal:"Journal of Chemical Information and Modeling",Volume:60,Pages:"3854-3863",Publisher:"American Chemical Society",Description:"Monoamine oxidase B (MAO-B) is a potential biomarker for Parkinson\u2019s disease (PD), a neurodegenerative disease associated with the loss of motor activities in human subjects. The disease state is associated with dopamine deprival, and so the inhibitors of MAO-B can serve as therapeutic drugs for PD. Since the expression level of MAO-B directly correlates to the disease progress, the distribution and population of this enzyme can be employed to monitor disease development. One of the approaches available for estimating the population is two-photon imaging. The ligands used for two-photon imaging should have high binding affinity and binding specificity toward MAO-B along with significant two-photon absorption cross sections when they are bound to the target. In this article, we study using a multiscale modeling approach, the binding affinity and spectroscopic properties (one- and two-photon absorption) of\xa0\u2026","Total citations":"Cited by 520202021202220231112","Scholar articles":"Multiscale modeling of two-photon probes for Parkinson\u2019s diagnostics based on monoamine oxidase B biomarkerNA Murugan, R Zales\u0301ny\xa0- Journal of Chemical Information and Modeling, 2020Cited by 5 Related articles All 5 versions",Title:"Multiscale Modeling of Two-Photon Probes for Parkinson\u2019s Diagnostics Based on Monoamine Oxidase B Biomarker",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00423",Issue:8,Source:"",Book:"",Conference:""},{Authors:"Kanagasabai Balamurugan, Natarajan Arul Murugan, Bengt L\xe5ngstro\u0308m, Agneta Nordberg, Hans \xc5gren","Publication date":"2017",Journal:"ACS chemical neuroscience",Volume:8,Pages:"2655-2666",Publisher:"American Chemical Society",Description:"Alzheimer\u2019s disease (AD) is the most common neurodegenerative disorder. Along with an increasing number of elderly worldwide, it poses a great challenge for the society and health care. Although sporadic AD is the common form of AD, 2\u20133% of the AD cases are expected to be due to mutations in the \u03b2 region of the amyloid precursor protein, which is referred to as autosomal dominant AD (ADAD). These mutations may cause changes in the secondary structure of the amyloid \u03b2 fibrils and may alter the fibrillization rate leading to changes in the disease development and could also affect the binding to tracers used in diagnosis. In particular, from some recent clinical studies using PET tracers for detection of fibrillar amyloids, it is evident that in ADAD patients with Arctic mutation no amyloid plaque binding can be detected with the 11C-Pittsburgh Compound B (11C-PIB). However, for in vitro conditions, significant\xa0\u2026","Total citations":"Cited by 520182019202020212022131","Scholar articles":"Effect of Alzheimer familial chromosomal mutations on the amyloid fibril interaction with different PET tracers: insight from molecular modeling studiesK Balamurugan, NA Murugan, B L\xe5ngstro\u0308m\u2026\xa0- ACS Chemical Neuroscience, 2017Cited by 5 Related articles All 9 versions",Title:"Effect of Alzheimer familial chromosomal mutations on the amyloid fibril interaction with different pet tracers: Insight from molecular modeling studies",URL:"https://pubs.acs.org/doi/abs/10.1021/acschemneuro.7b00215",Issue:12,Source:"",Book:"",Conference:""},{Authors:"Mausumi Chattopadhyaya, N Arul Murugan, Zilvinas Rinkevicius","Publication date":"2016",Journal:"The Journal of Physical Chemistry A",Volume:120,Pages:"7175-7182",Publisher:"American Chemical Society",Description:"We study the linear and nonlinear optical properties of a well-known acid\u2013base indicator, bromophenol blue (BPB), in aqueous solution by employing static and integrated approaches. In the static approach, optical properties have been calculated using time-dependent density functional theory (TD-DFT) on the fully relaxed geometries of the neutral and different unprotonated forms of BPB. Moreover, both closed and open forms of BPB were considered. In the integrated approach, the optical properties have been computed over many snapshots extracted from molecular dynamics simulation using a hybrid time-dependent density functional theory/molecular mechanics approach. The static approach suggests closed neutral \u21d2 anionic interconversion as the dominant mechanism for the red shift in the absorption spectra of BPB due to a change from acidic to basic pH. It is found by employing an integrated approach\xa0\u2026","Total citations":"Cited by 520192020202120221121","Scholar articles":"Origin of the absorption band of bromophenol blue in acidic and basic pH: insight from a combined molecular dynamics and TD-DFT/MM studyM Chattopadhyaya, NA Murugan, Z Rinkevicius\xa0- The Journal of Physical Chemistry A, 2016Cited by 5 Related articles All 6 versions",Title:"Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b07660",Issue:36,Source:"",Book:"",Conference:""},{Authors:"Ganapathi Rao Kandregula, Dhinesh Kumar Murugaiah, Natarajan Arul Murugan, Ramanujam Kothandaraman","Publication date":"2022",Journal:"New J. Chem",Volume:"",Pages:"",Publisher:"Royal Society of Chemistry",Description:"Machine learning (ML) research based on the quantitative structure\u2013property relationship (QSPR) has been applied for the development of highly efficient dye-sensitized solar cells (DSSCs). This study brings forward a robust method for interpreting the QSPR model of 1448 dye molecules by combining three different properties, namely structural, quantum and experimental, in identifying the power conversion efficiency (PCE) of DSSCs via machine learning (ML) and computational methods. The features used for building the ML models to estimate PCE were extracted from PaDEL (structural properties), density functional theory (DFT)/time-dependent DFT (TD-DFT) (quantum properties) and literature/database (experimental properties). The descriptors with the most influence towards predicting the PCE were selected for developing various ML models based on linear regression, sequential minimal optimization\xa0\u2026","Total citations":"Cited by 42022202313","Scholar articles":"Data-driven approach towards identifying dyesensitizer molecules for higher power conversion efficiency in solar cellsGR Kandregula, DK Murugaiah, NA Murugan\u2026\xa0- New Journal of Chemistry, 2022Cited by 4 Related articles",Title:"Data-driven Approach Towards Identifying Dye-Sensitizer Molecules for Higher Power Conversion Efficiency in Solar Cells",URL:"https://pubs.rsc.org/en/content/articlehtml/2022/nj/d1nj05498h",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Sumanta Samanta, Vignesh Kumar Rangasami, N Arul Murugan, V S Parihar, Oommen P Varghese, Oommen P Oommen","Publication date":"2021",Journal:"Polymer Chemistry",Volume:12,Pages:"2987-2991",Publisher:"Royal Society of Chemistry",Description:"We present here a new insight into the chemical reactivity and bioactivity of dopamine (DA) and gallic acid (GA) and their hyaluronic acid (HA) conjugates. Our data suggest that HA\u2013GA scaffolds are superior to HA\u2013DA, with higher oxidation kinetics, improved tissue adhesive properties, and radical scavenging ability with a lower pro-inflammatory response.","Total citations":"Cited by 42021202213","Scholar articles":"An unexpected role of an extra phenolic hydroxyl on the chemical reactivity and bioactivity of catechol or gallol modified hyaluronic acid hydrogelsS Samanta, VK Rangasami, NA Murugan, VS Parihar\u2026\xa0- Polymer Chemistry, 2021Cited by 4 Related articles All 11 versions",Title:"An unexpected role of an extra phenolic hydroxyl on the chemical reactivity and bioactivity of catechol or gallol modified hyaluronic acid hydrogels",URL:"https://pubs.rsc.org/en/content/articlehtml/2021/py/d1py00013f",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Bogdan Frecus, Zilvinas Rinkevicius, N Arul Murugan, Olav Vahtras, Jacob Kongsted, Hans \xc5gren","Publication date":"2013",Journal:"Physical Chemistry Chemical Physics",Volume:15,Pages:"2427-2434",Publisher:"Royal Society of Chemistry",Description:"Encapsulation of spin-labels into \u201chost\u201d compounds, like cucurbit[n]urils or cyclodextrins, in solutions has profound effects on the EPR spin Hamiltonian parameters of the spin-labels. In this work we study the microscopic origin of the EPR spin Hamiltonian parameters of spin-labels enclosed in hydrophobic cavities. We focus on the dependence of the EPR properties of encapsulated spin-labels on the hydrogen bonding topologies that occur upon encapsulation, and quantize various contributions to these parameters according to specific hydrogen bonding patterns. The obtained results provide refined insight into the role of the hydrogen bonding induced encapsulation shifts of EPR spin Hamiltonian parameters in solvated \u201cspin-label@host compound\u201d complexes.","Total citations":"Cited by 420132014201520162017201820191111","Scholar articles":"EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topologyB Frecus, Z Rinkevicius, NA Murugan, O Vahtras\u2026\xa0- Physical Chemistry Chemical Physics, 2013Cited by 4 Related articles All 10 versions",Title:"EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology",URL:"https://pubs.rsc.org/en/content/articlehtml/2013/cp/c2cp43951d",Issue:7,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Indra Dasgupta, Arup Chakraborty, Nirmal Ganguli, Jacob Kongsted, Hans \xc5gren","Publication date":"2012",Journal:"The Journal of Physical Chemistry C",Volume:116,Pages:"26618-26624",Publisher:"American Chemical Society",Description:"We have investigated finite temperature and solvent effects on the structure, and optical absorption properties of the Si10 cluster, as a model for functionalized clusters used in biomedical applications. Among the many isomers possible for Si10 clusters we have studied tetracapped trigonal prism (TCTP) with C3v symmetry, which previously has been reported to be the global minimum structure, using the Car\u2013Parrinello hybrid QM/MM technique. We observe that Si10 remains to be in the TCTP structure in the gas phase, while in solvents we see dominant population of a distorted TCTP conformer which has a similar structure like TCTP except for one of the surface atoms changing its face center position to the edge. We find that there is frequent conformational transitions between these two structures. In the presence of solvents, the interatomic distances are lowered significantly compared to the case of gas phase\xa0\u2026","Total citations":"Cited by 420142015201620172018211","Scholar articles":"How crucial are finite temperature and solvent effects on structure and absorption spectra of Si10?NA Murugan, I Dasgupta, A Chakraborty, N Ganguli\u2026\xa0- The Journal of Physical Chemistry C, 2012Cited by 4 Related articles All 4 versions",Title:"How Crucial Are Finite Temperature and Solvent Effects on Structure and Absorption Spectra of Si10?",URL:"https://pubs.acs.org/doi/abs/10.1021/jp308737u",Issue:50,Source:"",Book:"",Conference:""},{Authors:"N. Arul Murugan, Jeyaraj Pandian Chitra, Jeyakanthan Jeyaraman, SM Rajendren","Publication date":"2022",Journal:"Indian Journal of Biochemistry & Biophysics",Volume:59,Pages:"1088-1105",Publisher:"",Description:"SARS-CoV-2 pandemic has become a major threat to human healthcare and world economy. Due to the rapid spreading and deadly nature of infection, we are in a situation to develop quick therapeutics to combat SARS-CoV-2. In this study, we have adopted a multi-level scoring approach to identify multi-targeting potency of bioactive compounds in selected medicinal plants and compared its efficacy with two reference drugs, Nafamostat and Acalabrutinib which are under clinical trials to treat SARS-CoV-2. In particular, we employ molecular docking and implicit solvent free energy calculations (as implemented in the Molecular Mechanics -Generalized Born Surface Area approach) and QM fragmentation approach for validating the potency of bioactive compounds from the selected medicinal plants against four different viral targets and one human receptor (Angiotensin-converting enzyme 2 -ACE-2) which facilitates the SARS-CoV-2 entry into the cell. The protein targets considered for the study are viral 3CL main protease (3CLpro), papain-like protease (PLpro), RNA dependent RNA polymerase (RdRp), and viral spike protein-human hACE-2 complex (Spike:hACE2) including human protein target (hACE-2). Herein, there liable multi-level scoring approach was used to validate the mechanism behind the multi-targeting potency of selected phytochemicals from medicinal plants. The present study evidenced that the phytochemicals Chebulagic acid, Stigmosterol, Repandusinic acid and Geranin exhibited efficient inhibitory activity against PLpro while Chebulagic acid was highly active against 3CLpro. Chebulagic acid and Geranin also showed\xa0\u2026","Total citations":"Cited by 32022202312","Scholar articles":"Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptorA Murugan, JP Chitra, J Jeyaraman, SM Rajendren - 2022Cited by 3 Related articles All 3 versions",Title:"Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptor",URL:"http://nopr.niscpr.res.in/handle/123456789/60804",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Varshika Singh, Santanu Patra, Natarajan Arul Murugan, Toncu Dana-Cristina, Tiwari Ashutosh","Publication date":"2022",Journal:"Materials Advances",Volume:"",Pages:"",Publisher:"Royal Society of Chemistry",Description:"The paradigm of advanced materials has grown exponentially over the last decade, with their new dimensions including digital design, dynamics, and functions. Materials modeling such as that of their properties and behavior in various environments using ab initio approaches, force-field methods and machine learning represents a key step in advanced research. Computational techniques and theoretical models pave the way for establishing the structure\u2013property relationship for designing advanced materials with novel properties and improving their performances. Likewise, high accuracy and fewer computational resources of machine-learning approaches have been widely considered for materials design in the recent years. Furthermore, the information derived from materials studies needs to be properly stored and re-analyzed, making big data analysis an essential requirement for further investigations. The\xa0\u2026","Total citations":"Cited by 320233","Scholar articles":"Recent trends in computational tools and data-driven modeling for advanced materialsV Singh, S Patra, NA Murugan, DC Toncu, A Tiwari\xa0- Materials Advances, 2022Cited by 3 Related articles All 2 versions",Title:"Recent trends in the computational tools and data-driven modeling for advanced materials",URL:"https://pubs.rsc.org/en/content/articlehtml/2022/ma/d2ma00067a",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Rajender Kumar, N Arul Murugan, Vaibhav Srivastava","Publication date":"2021",Journal:"BioRxiv",Volume:"",Pages:"2021.12. 28.474338",Publisher:"Cold Spring Harbor Laboratory",Description:"The new variant of SARS-CoV-2, Omicron, has been quickly spreading in many countries worldwide. Compared to the original virus, Omicron is characterized by several mutations in its genomic region, including spike protein\u2019s receptor-binding domain (RBD). We have computationally investigated the interaction between RBD of both wild-type and omicron variants with hACE2 receptor using molecular dynamics and MM-GBSA based binding free energy calculations. The mode of the interaction between Omicron\u2019s RBD to the human ACE2 (hACE2) receptor is similar to the original SARS-CoV-2 RBD except for a few key differences. The binding free energy difference shows that the spike protein of Omicron has increased binding affinity for the hACE-2 receptor. The mutated residues in the RBD showed strong interactions with a few amino acid residues of the hACE2. More specifically, strong electrostatic interactions (salt bridges) and hydrogen bonding were observed between R493 and R498 residues of the Omicron RBD with D30/E35 and D38 residues of the hACE2, respectively. Other mutated amino acids in the Omicron RBD, e.g. S496 and H505, also exhibited hydrogen bonding with the hACE2 receptor. The pi-stacking interaction was also observed between tyrosine residues (RBD-Tyr501: hACE2-Tyr41) in the complex, which contributes majorly to binding free energies suggesting this as one of the key interactions stabilizing the complex formation. The structural insights of RBD:hACE2 complex, their binding mode information and residue wise contributions to binding free energy provide insight on the increased transmissibility of Omicron\xa0\u2026","Total citations":"Cited by 320223","Scholar articles":"Improved binding affinity of the Omicron\u2019s spike protein with hACE2 receptor is the key factor behind its increased virulenceR Kumar, NA Murugan, V Srivastava\xa0- BioRxiv, 2021Cited by 3 Related articles All 6 versions",Title:"Improved binding affinity of the Omicron\u2019s spike protein with hACE2 receptor is the key factor behind its increased virulence",URL:"https://www.biorxiv.org/content/10.1101/2021.12.28.474338.abstract",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Prakash Chandra Jha, Hans \xc5gren","Publication date":"2009",Journal:"Physical Chemistry Chemical Physics",Volume:11,Pages:"6482-6489",Publisher:"Royal Society of Chemistry",Description:"We have investigated the solvation structure for cyclooctylpyranone (COP) in water solvent using force-field molecular dynamics (MD) and Car\u2013Parrinello mixed quantum mechanics-molecular mechanics (CPMD) calculations. The MD calculations show that in water solvent COP can exist in two conformational states which differ with respect to the relative orientations of the three rings, namely phenyl, pyranone and cyclooctane. We report the existence of strong orientational preference for the water molecule in the first solvation shell and the orientational preference disappears for solvent molecules beyond the first solvation shell. In order to investigate the confinement effect on the structure, dynamics, charge distribution and dipole moment of COP, we have carried out MD and CPMD calculations for COP within HIV type-1 protease (PR). Interestingly, we do not see any conformational transitions for COP within the\xa0\u2026","Total citations":"Cited by 32012201320142015111","Scholar articles":"Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV proteaseNA Murugan, PC Jha, H \xc5gren\xa0- Physical Chemistry Chemical Physics, 2009Cited by 3 Related articles All 9 versions",Title:"Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease",URL:"https://pubs.rsc.org/en/content/articlehtml/2009/cp/b902816a",Issue:30,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2005",Journal:"The Journal of chemical physics",Volume:123,Pages:244514,Publisher:"AIP",Description:"The effect of pressure on the structure and reorientational motion of molecules in orientationally disordered (OD) crystalline phase of cubane has been investigated in detail using variable shape molecular simulations in constant-pressure constant-temperature ensemble. Complete orientational ordering occurs at a pressure of 1.0 GPa and the OD phase transforms to an orientationally ordered phase at this pressure. The transition is associated with a kink in the variation of structural parameters such as cell parameters, unit-cell volume, and interaction energy. This transition is also associated with an anomaly in specific heat. Above this transition pressure, the structural quantities display only smaller changes with further increase in pressure. The structure of high-pressure orientationally ordered (HPOO) phase has been characterized using radial distribution functions and orientational distribution function. From\xa0\u2026","Total citations":"Cited by 3200720082009111","Scholar articles":"What does pressure decide to cook with orientationally disordered plastic phase of cubane: An orientational glass or crystal?N Arul Murugan\xa0- The Journal of chemical physics, 2005Cited by 3 Related articles All 7 versions",Title:"What does pressure decide to cook with orientationally disordered plastic phase of cubane: An orientational glass or crystal?",URL:"https://aip.scitation.org/doi/abs/10.1063/1.2145678",Issue:24,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, S Yashonath","Publication date":"2005",Journal:"The Journal of Physical Chemistry B",Volume:109,Pages:"12107-12114",Publisher:"American Chemical Society",Description:"We report computer simulation of a stilbene molecular crystal as a function of pressure up to 4 GPa. Molecular structure and the crystal structure of stilbene have been characterized by calculating the radial distribution function and dihedral angle distribution, features associated with pedal motion and cell parameters. Results suggest that the population of minor conformer at site 2 disappears altogether above 1.25 GPa. In contrast, the population of minor conformer at site 1 remains at around 12%. Pedal motion is not observed beyond a pressure of 0.8 and 1.4 GPa at site 1 and site 2, respectively. Specific heat and compressibility exhibit an anomaly around 1.25 GPa. The anomaly seems to be associated with the disappearance of pedal motion at site 2. Initially, increase in pressure leads to an increase in the magnitude of lattice energy, but beyond 0.5 GPa it decreases.","Total citations":"Cited by 320052006200720082009201020112012201320142015201620172018201920202021202221","Scholar articles":"Effect of pressure on pedal motion in stilbene molecular crystals and its dependence on the crystallographic siteNA Murugan, S Yashonath\xa0- The Journal of Physical Chemistry B, 2005Cited by 3 Related articles All 9 versions",Title:"Effect of pressure on pedal motion in stilbene molecular crystals and its dependence on the crystallographic site",URL:"https://pubs.acs.org/doi/abs/10.1021/jp044676i",Issue:24,Source:"",Book:"",Conference:""},{Authors:"M\xe5ns I Andersson, Natarajan Arul Murugan, Artur Podobas, Stefano Markidis","Publication date":"2023",Journal:"",Volume:"",Pages:"333-345",Publisher:"Springer International Publishing",Description:"GROMACS is one of the most widely used HPC software packages using the Molecular Dynamics (MD) simulation technique. In this work, we quantify GROMACS parallel performance using different configurations, HPC systems, and FFT libraries (FFTW, Intel MKL FFT, and FFT PACK). We break down the cost of each GROMACS computational phase and identify non-scalable stages, such as MPI communication during the 3D FFT computation when using a large number of processes. We show that the Particle-Mesh Ewald phase and the 3D FFT calculation significantly impact the GROMACS performance. Finally, we discuss performance opportunities with a particular interest in developing GROMACS for the FFT calculations.","Total citations":"Cited by 220232","Scholar articles":"Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics SoftwareMI Andersson, NA Murugan, A Podobas, S Markidis\xa0- Parallel Processing and Applied Mathematics: 14th\xa0\u2026, 2023Cited by 2 Related articles All 2 versions",Title:"Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics Software",URL:"https://link.springer.com/chapter/10.1007/978-3-031-30442-2_25",Issue:"",Source:"",Book:"Parallel Processing and Applied Mathematics: 14th International Conference, PPAM 2022, Gdansk, Poland, September 11\u201314, 2022, Revised Selected Papers, Part I",Conference:""},{Authors:"S Osella, M Marczak, N Arul Murugan, Stefan Knippenberg","Publication date":"2022",Journal:"Journal of Photochemistry and Photobiology A: Chemistry",Volume:425,Pages:113672,Publisher:"Elsevier",Description:"To assess a tumor biomarker like the cyclooxygenase-2 enzyme (COX-2), non-invasive imaging techniques are powerful tools. The (non-) linear optical properties of activatable fluorescent probes which are selectively bound to the biomarker can therefore be exploited. The here presented molecular modelling results based on multi-scale modelling techniques highlight the importance of the conformational versatility and of changes in the electronic interactions of such probes when they are embedded in water or in the COX-2 homodimer enzyme. The ANQ-IMC-6 probe, which combines the binding domain/scaffold of indomethacin (IMC) on COX-2 with the optical properties of acenaphtho[1,2-b]quinoxaline (ANQ), is found to be folded in the solvent and unfolded in the enzyme. A concerted movement of the probe and the protein is seen, while the rotational autocorrelation function exhibits also the intrinsic properties\xa0\u2026","Total citations":"Cited by 220232","Scholar articles":"Exhibiting environment sensitive optical properties through multiscale modelling: A study of photoactivatable probesS Osella, M Marczak, NA Murugan, S Knippenberg\xa0- Journal of Photochemistry and Photobiology A\xa0\u2026, 2022Cited by 2 Related articles All 2 versions",Title:"Exhibiting environment sensitive optical properties through multiscale modelling: A study of photoactivatable probes",URL:"https://www.sciencedirect.com/science/article/pii/S1010603021005402",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Bidisha Biswas, Surbhi Dogra, Gourab Dey, N Arul Murugan, Prosenjit Mondal, Subrata Ghosh","Publication date":"2022",Journal:"Journal of Materials Chemistry B",Volume:10,Pages:"3657-3666",Publisher:"Royal Society of Chemistry",Description:"With the promising advantages of the near-infrared region (NIR) emissive markers for serum albumin becoming very prominent recently, we devised CyG-NHS as the cyanine derived longest NIR-I emissive optical marker possessing albumin selective recognition ability in diverse biological milieu. Multiscale modeling involving molecular docking, molecular dynamics, and implicit solvent binding free energy calculations have been employed to gain insights into the unique binding ability of the developed probe at domain-I of albumin, in contrast to the good number of domain IIA or IIIA binding probes available in the literature reports. The binding free energy was found to be \u221231.8 kcal mol\u22121 majorly predominated by hydrophobic interactions. Besides, the conformational dynamics of CyG-NHS in an aqueous medium and the albumin microenvironment have been comprehensively studied and discussed. The\xa0\u2026","Total citations":"Cited by 220232","Scholar articles":"Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levelsB Biswas, S Dogra, G Dey, NA Murugan, P Mondal\u2026\xa0- Journal of Materials Chemistry B, 2022Cited by 2 Related articles All 4 versions",Title:"Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levels",URL:"https://pubs.rsc.org/en/content/articlehtml/2022/tb/d1tb02613e",Issue:19,Source:"",Book:"",Conference:""},{Authors:"S Ganguly, NA Murugan, D Ghosh, N Narayanaswamy, T Govindaraju, G Basu","Publication date":"2021",Journal:"Biochemistry",Volume:"",Pages:"",Publisher:"ACS",Description:"The discovery of small molecules that exhibit turn-on far-red or near-infrared (NIR) fluorescence upon DNA binding and understanding how they bind DNA are important for imaging and bioanalytical applications. Here we report the DNA-bound structure and the DNA binding mechanism of quinone cyanine dithiazole (QCy-DT), a recently reported AT-specific turn-on NIR fluorescent probe for double-stranded DNA. The nuclear magnetic resonance (NMR)-derived structure showed minor groove binding but no specific ligand\u2013DNA interactions, consistent with an endothermic and entropy-driven binding mechanism deduced from isothermal titration calorimetry. Minor groove binding is typically fast because it minimally perturbs the DNA structure. However, QCy-DT exhibited unusually slow DNA binding. The cyanine-based probe is capable of cis\u2013trans isomerization due to overlapping methine bridges, with 16\xa0\u2026","Total citations":"Cited by 22022202311","Scholar articles":"DNA Minor Groove-Induced cis\u2013trans Isomerization of a Near-Infrared Fluorescent ProbeS Ganguly, NA Murugan, D Ghosh, N Narayanaswamy\u2026\xa0- Biochemistry, 2021Cited by 2 Related articles All 5 versions",Title:"DNA Minor Groove-Induced cis\u2013trans Isomerization of a Near-Infrared Fluorescent Probe",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.biochem.1c00281",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Charuvaka Muvva, Natarajan Arul Murugan, Venkatesan Subramanian","Publication date":"2021",Journal:"International Journal of Molecular Sciences",Volume:22,Pages:3244,Publisher:"Multidisciplinary Digital Publishing Institute",Description:"A wide variety of neurodegenerative diseases are characterized by the accumulation of protein aggregates in intraneuronal or extraneuronal brain regions. In Alzheimer\u2019s disease (AD), the extracellular aggregates originate from amyloid-\u03b2 proteins, while the intracellular aggregates are formed from microtubule-binding tau proteins. The amyloid forming peptide sequences in the amyloid-\u03b2 peptides and tau proteins are responsible for aggregate formation. Experimental studies have until the date reported many of such amyloid forming peptide sequences in different proteins, however, there is still limited molecular level understanding about their tendency to form aggregates. In this study, we employed umbrella sampling simulations and subsequent electronic structure theory calculations in order to estimate the energy profiles for interconversion of the helix to \u03b2-sheet like secondary structures of sequences from amyloid-\u03b2 protein (KLVFFA) and tau protein (QVEVKSEKLD and VQIVYKPVD). The study also included a poly-alanine sequence as a reference system. The calculated force-field based free energy profiles predicted a flat minimum for monomers of sequences from amyloid and tau proteins corresponding to an \u03b1-helix like secondary structure. For the parallel and anti-parallel dimer of KLVFFA, double well potentials were obtained with the minima corresponding to \u03b1-helix and \u03b2-sheet like secondary structures. A similar double well-like potential has been found for dimeric forms for the sequences from tau fibril. Complementary semi-empirical and density functional theory calculations displayed similar trends, validating the force-field based\xa0\u2026","Total citations":"Cited by 22021202211","Scholar articles":"Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory CalculationsC Muvva, NA Murugan, V Subramanian\xa0- International Journal of Molecular Sciences, 2021Cited by 2 Related articles All 8 versions",Title:"Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations",URL:"https://www.mdpi.com/1044454",Issue:6,Source:"",Book:"",Conference:""},{Authors:"Moustafa Gabr, N. Arul Murugan","Publication date":"2020",Journal:"Bioorganic & Medicinal Chemistry Letters",Volume:"",Pages:127370,Publisher:"Pergamon",Description:"Multitargeted ligands have demonstrated remarkable efficiency as potential therapeutics for neurodegenerative diseases as they target multiple pathways involved in the progression of these diseases. Herein, we report first-in-class dual inhibitor of acetylcholinesterase (AChE) and tau aggregation as a novel class of multitargeted ligands for neurodegenerative diseases. The reported biphenyl pyrazole scaffold binds monomeric tau with submicromolar affinity and impedes the formation of tau oligomers at early stages. Additionally, the lead compound inhibited AChE activity with an IC50 value of 0.35\xa0\xb1\xa00.02\xa0\u03bcM. Remarkably, the neuroprotective effect of this lead in induced cytotoxicity model of SH-SY5Y neuroblastoma cells is superior to single-targeted AChE and tau-aggregation inhibitors. This scaffold would enable development of new generation of multitargeted ligands for neurodegenerative diseases that\xa0\u2026","Total citations":"Cited by 220212","Scholar articles":"Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligandsM Gabr, NA Murugan\xa0- Bioorganic & Medicinal Chemistry Letters, 2020Cited by 2 Related articles All 5 versions",Title:"Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligands",URL:"https://www.sciencedirect.com/science/article/pii/S0960894X20304819",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Vasanthanathan Poongavanam, U Deva Priyakumar","Publication date":"2019",Journal:"",Volume:"",Pages:"221-246",Publisher:"Springer, Cham",Description:"In recent times, our healthcare system is being challenged by many drug-resistant microorganisms and ageing-associated\xa0diseases for which we do not have any drugs or drugs with\xa0poor\xa0therapeutic profile. With\xa0pharmaceutical technological advancements, increasing\xa0computational power and growth of related biomedical fields, there have been\xa0dramatic increase in the number of drugs approved in general, but still way behind in drug discovery for certain class of diseases. Now, we have access to bigger genomics database, better biophysical methods,\xa0 and knowledge about\xa0chemical spaceChemical space with which we should be able to easily explore and\xa0predict synthetically feasible\xa0compounds for the\xa0lead optimization process.\xa0In this chapter, we discuss\xa0the limitations and highlights\xa0of\xa0currently available computational methodsComputational methods used\xa0for protein\u2013ligandLigand binding affinities\xa0\u2026","Total citations":"Cited by 2201920202021202211","Scholar articles":"Recent Advancements in Computing Reliable Binding Free Energies in Drug Discovery ProjectsNA Murugan, V Poongavanam, UD Priyakumar\xa0- \u2026\xa0: Applications in Preclinical Drug Discovery Process, 2019Cited by 2 Related articles All 5 versions",Title:"Recent Advancements in Computing Reliable Binding Free Energies in Drug Discovery Projects",URL:"https://link.springer.com/chapter/10.1007/978-3-030-05282-9_7",Issue:"",Source:"",Book:"Structural Bioinformatics: Applications in Preclinical Drug Discovery Process",Conference:""},{Authors:"N Arul Murugan, Sigurd Schrader, Hans \xc5gren","Publication date":"2014",Journal:"Journal of chemical theory and computation",Volume:10,Pages:"3958-3968",Publisher:"American Chemical Society",Description:"pH sensors play a key role in many industrial and diagnostic applications. Mostly their usage is based on experience, and in many cases the working mechanisms of these sensors are not known in detail, thereby hindering a systematic improvement of such sensors for specific applications. In this report, we present results from combined quantum chemical and molecular mechanics calculations of molecular structures and optical absorption properties of bromocresol green (BRG) in aqueous solution with varying pH value. In the acidic pH range, this chromophore has an intense band with absorption maximum at 444 nm and in the basic pH regime the absorption spectra show a redshift toward 613 nm. In order to identify the molecular structures responsible for this pH dependent optical behavior the closed and open forms of BRG are studied using static approaches considering in each case the three possible\xa0\u2026","Total citations":"Cited by 220172018201920202021202211","Scholar articles":"Role of protonation state and solvation on the pH dependent optical properties of bromocresol greenNA Murugan, S Schrader, H \xc5gren\xa0- Journal of Chemical Theory and Computation, 2014Cited by 2 Related articles All 4 versions",Title:"Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol Green",URL:"https://pubs.acs.org/doi/abs/10.1021/ct500375x",Issue:9,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2014",Journal:"The Journal of Physical Chemistry B",Volume:118,Pages:"7358-7366",Publisher:"American Chemical Society",Description:"Understanding the working mechanism and establishing structure\u2013property relationships for optical probes is an essential step to develop design principles for novel molecular probes. Here we study optical properties of a small-sized dielectric probe, namely, 4-carbamido pyridinium cyclopentadienylide (CPYC) in benzene and in water solvents using a sequential approach. In particular, the structure modeling has been carried out using a Car\u2013Parrinello hybrid QM/MM molecular dynamics approach, while the excitation energies were computed using time dependent density functional theory. To incorporate the solvent effect either a polarizable continuum model or a semicontinuum description was employed. The molecular dipole moment of CPYC in water is more than two times larger than in benzene solvent. The positive and negative charges tend to accumulate on pyridinium and cyclopentadienylide rings\xa0\u2026","Total citations":"Cited by 220172018201911","Scholar articles":"Solvatochromism in a Pyridinium Cyclopentadienylide: Insights from a Sequential Car\u2013Parrinello QM/MM and TD-DFT/Semicontinuum ApproachNA Murugan\xa0- The Journal of Physical Chemistry B, 2014Cited by 2 Related articles All 6 versions",Title:"Solvatochromism in a Pyridinium Cyclopentadienylide: Insights from a Sequential Car\u2013Parrinello QM/MM and TD-DFT/Semicontinuum Approach",URL:"https://pubs.acs.org/doi/abs/10.1021/jp410854b",Issue:26,Source:"",Book:"",Conference:""},{Authors:"Vishakha Gautam, Rahul Gupta, Deepti Gupta, Anubhav Ruhela, Aayushi Mittal, Sanjay Kumar Mohanty, Sakshi Arora, Ria Gupta, Chandan Saini, Debarka Sengupta, Natarajan Arul Murugan, Gaurav Ahuja","Publication date":"2022",Journal:"Briefings in Bioinformatics",Volume:23,Pages:"",Publisher:"Oxford Academic",Description:"Artificial intelligence (AI)-based computational techniques allow rapid exploration of the chemical space. However, representation of the compounds into computational-compatible and detailed features is one of the crucial steps for quantitative structure\u2013activity relationship (QSAR) analysis. Recently, graph-based methods are emerging as a powerful alternative to chemistry-restricted fingerprints or descriptors for modeling. Although graph-based modeling offers multiple advantages, its implementation demands in-depth domain knowledge and programming skills. Here we introduce deepGraphh, an end-to-end web service featuring a conglomerate of established graph-based methods for model generation for classification or regression tasks. The graphical user interface of deepGraphh supports highly configurable parameter support for model parameter tuning, model generation, cross-validation and testing\xa0\u2026","Total citations":"Cited by 120231","Scholar articles":"deepGraphh: AI-driven web service for graph-based quantitative structure\u2013activity relationship analysisV Gautam, R Gupta, D Gupta, A Ruhela, A Mittal\u2026\xa0- Briefings in Bioinformatics, 2022Cited by 1 Related articles All 4 versions",Title:"deepGraphh: AI-driven web service for graph-based quantitative structure\u2013activity relationship analysis",URL:"https://academic.oup.com/bib/article-abstract/23/5/bbac288/6648791",Issue:5,Source:"",Book:"",Conference:""},{Authors:"Sudarson Selvaraj, N Arul Murugan, Hans \xc5gren","Publication date":"2012",Journal:"Physical Chemistry Chemical Physics",Volume:14,Pages:"2339-2345",Publisher:"Royal Society of Chemistry",Description:"In order to explore the possibilities of simulating metallochromism by modern molecular modeling, we apply a sequential hybrid quantum\u2013classical approach to a prototype metallochromic system\u2014the Al3+ ion and pyrimidinedione (PY) dye complex. The complex shows several structural features with relevance for the metallochromism: the PY dye exhibits conformers with dynamical transitions between twisted structures, which are inhibited by the addition of the metal ion leading to planarization and a conformational arrest: the Al3+ ion behaves like a structure-modifier for both intra and intermolecular degrees of freedom and with respect to the intermolecular solvation shell structure. The sequential approach that we have employed uses DFT/MM molecular dynamics for structure modeling and TDDFT/PCM for property modeling. The computed metallochromic shift between PY and the Al(PY)3+ complex in DMSO\xa0\u2026","Total citations":"Cited by 120201","Scholar articles":"Al 3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum\u2013classical calculationsS Selvaraj, NA Murugan, H \xc5gren\xa0- Physical Chemistry Chemical Physics, 2012Cited by 1 Related articles All 7 versions",Title:"Al 3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum\u2013classical calculations",URL:"https://pubs.rsc.org/en/content/articlehtml/2011/cp/c2cp23238c",Issue:7,Source:"",Book:"",Conference:""},{Authors:"N. Arul Murugan*, Robert Zalesny*","Publication date":"2023",Journal:"J. Phys. Chem. B",Volume:"",Pages:"",Publisher:"ACS",Description:"The design of novel fibril imaging molecules for medical diagnosis requires the simultaneous optimization of fibril-specific optical properties and binding specificity toward amyloid fibrils. Because of the possibility to monitor internal organs and deep tissues, the two-photon probes that can absorb in the infrared (IR) and near-IR (NIR) region with a significant two-photon absorption cross section are of immense interest. To contribute to this exploration of chemical compounds suitable for two-photon fibril imaging, we have computationally studied the one- and two-photon properties of a donor\u2013acceptor-substituted DANIR-2c probe, which was used for in vivo detection of \u03b2-amyloid deposits using fluorescence spectroscopy. In particular, a multiscale computational approach was employed involving molecular docking, molecular dynamics, hybrid QM/MM molecular dynamics, and coupled-cluster/MM to study the binding\xa0\u2026","Total citations":"","Scholar articles":"Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c ProbeNA Murugan, R Zales\u0301ny\xa0- The Journal of Physical Chemistry B, 2023All 3 versions",Title:"Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe",URL:"https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c07783",Issue:"10.1021/acs.jpcb.2c07783",Source:"",Book:"",Conference:""},{Authors:"Chitra Jeyaraj Pandian, Natarajan Arul Murugan, S.M. Rajendren, Jeyakanthan Jeyaraman","Publication date":"2023",Journal:"Indian Journal of Biochemistry & Biophysics",Volume:60,Pages:"281-296",Publisher:"",Description:"","Total citations":"","Scholar articles":"Computer-Aided vaccine design for selected positive-sense single stranded RNA viruses*C Jeyaraj Pandian, A Murugan N, SM Rajendren\u2026\xa0- Indian Journal of Biochemistry and Biophysics (IJBB), 2023All 2 versions",Title:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:wyoMR1qFDH8C",URL:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:wyoMR1qFDH8C",Issue:"10.56042/ijbb.v60i4.68236",Source:"",Book:"",Conference:""},{Authors:"Sanjay Kumar Mohanty, Aayushi Mittal, Aakash Gaur, Saveena Solanki, Suvendu Kumar, Subhadeep Duari, Sakshi Arora, Vishakha Gautam, Nilesh Kumar Dixit, Tarini Shankar Ghosh, Debarka Sengupta, Shashi Kumar Gupta, Natarajan Arul Murugan, Gaurav Ahuja","Publication date":"2023",Journal:"bioRxiv",Volume:"",Pages:"2023.02. 14.528587",Publisher:"Cold Spring Harbor Laboratory",Description:"Traditionally, the exogenous allosteric modulators of G protein-coupled receptors (GPCRs) have been extensively investigated due to their pharmacological significance. However, to date, only a handful of endogenous intracellular allosteric modulators are known, that too with inconclusive binding information and their associated phenotypes. This limitation primarily stems from the non-availability of robust computational techniques that entails unbiased cavity identification across GPCR protein topology, cavity-specific ligand design, their synthesis, and cross-verification. Here, we introduce Gcoupler, which leverages an integrative approach combining de novo ligand design, statistical methods, and Graph Neural Networks for rational prediction of high-affinity ligands. Gcoupler offers an efficient and comparatively faster route to explore endogenous allosteric sites of GPCRs, including the GPCR-G\u03b1 interface. We tested and validated the applicability of Gcoupler in decrypting the cellular metabolites that could intrinsically but directly modulate the Ste2 (GPCR)-mediated pheromone-induced cell death in yeast. Our rigorous interrogation using Gcoupler and experimental approaches, including yeast genetic screening, high-resolution metabolomics, and functional assays identified endogenous hydrophobic metabolites as intracellular allosteric inhibitors of Ste2p signaling. Elevated intracellular levels of these metabolites, either naturally, through genetic alterations, or exogenous treatment, rescue the pheromone-induced programmed cell death. Mechanistic insights revealed that metabolites harbor high-binding affinity to the conserved GPCR-G\u03b1\xa0\u2026","Total citations":"","Scholar articles":"Artificial Intelligence uncovers Evolutionarily Conserved Intracellular Allosteric Modulators of GPCR-G\u03b1 interface.SK Mohanty, A Mittal, A Gaur, S Solanki, S Kumar\u2026\xa0- bioRxiv, 2023",Title:"Artificial Intelligence uncovers Evolutionarily Conserved Intracellular Allosteric Modulators of GPCR-G\u03b1 interface.",URL:"https://www.biorxiv.org/content/10.1101/2023.02.14.528587.abstract",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N. Arul Murugan, S.J. Prashanth, J. P. Chitra, M. Akhtar Ali, V. Srivastava, J Jeyakanthan","Publication date":"2022",Journal:"Phys. Chem. Chem. Phys.,",Volume:24,Pages:"20371-20380",Publisher:"Royal Society of Chemistry",Description:"","Total citations":"","Scholar articles":"",Title:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:aJ-3-MYELVsC",URL:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:aJ-3-MYELVsC",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Mahendra Singh, Jacob Kongsted, Peng Zhan, Uttam Chand Banerjee, Vasanthanathan Poongavanam, N Arul Murugan","Publication date":"2022",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"In this study, we investigated differential molecular interactions of crystalline and amorphous forms of telmisartan (TEL), which is a non-peptide angiotensin-II receptor antagonist commonly used in the management of hypertension. Amorphous telmisartan (AM-TEL) was prepared using quench cooling of the melt. The analysis of solid-state properties of AM-TEL using differential scanning calorimetry (DSC) and X-ray powder diffraction (XRD) confirmed formation of AM-TEL. Based on a comparative analysis of molecular interactions using spectral (FTIR and 13C solid-state NMR) and computational tools, we demonstrated that amorphous telmisartan shows altered molecular interactions. Molecular dynamics simulation of amorphous and crystalline forms demonstrate that the amorphous form retained some of the molecular interactions in its disordered molecular arrangement, with a relatively stronger (decrease in bond length) but lesser (up to only 2.6 % of the population) hydrogen bonding network as compared with the crystalline counterpart (up to 76% of the population)","Total citations":"","Scholar articles":"Differential Molecular Interactions of Telmisartan: Molecular-Level Insights from Spectral and Computational StudiesM Singh, J Kongsted, P Zhan, UC Banerjee\u2026 - 2022Related articles",Title:"Differential Molecular Interactions of Telmisartan: Molecular-Level Insights from Spectral and Computational Studies",URL:"https://chemrxiv.org/engage/chemrxiv/article-details/62b0698d7da6ce568c185db1",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Iswar Chandra Mondal, Maksym Galkin, Shubham Sharma, N Arul Murugan, Dmytro A Yushchenko, Khyati Girdhar, Anirban Karmakar, Prosenjit Mondal, Pankaj Gaur, Subrata Ghosh","Publication date":"2022",Journal:"Chemistry\u2013An Asian Journal",Volume:17,Pages:"e202101281",Publisher:"",Description:"We present fluorogenic cationic organo chalcogens that are highly selective to RNA. We have demonstrated that the conformational dynamics and subsequently the optical properties of these dyes can be controlled to facilitate efficient bioimaging. We report the application of organoselenium and organosulfur\u2010based cell\u2010permeable red\u2010emissive probes bearing a favorable cyclic sidearm for selective and high contrast imaging of cell nucleoli. The probes exhibit high quantum yield upon interacting with RNA in an aqueous solution. An in\u2010depth multiscale simulation study reveals that the prominent rotational freezing of the electron\u2010donating sidearm of the probes in the microenvironment of RNA helps in attaining more planar conformation when compared to DNA. It exerts a greater extent of intramolecular charge transfer and hence leads to enhanced fluorescence emission. A systematic structure\u2010interaction\xa0\u2026","Total citations":"","Scholar articles":"Organosulfur/Selenium\u2010Based Highly Fluorogenic Molecular Probes for Live\u2010Cell Nucleolus ImagingIC Mondal, M Galkin, S Sharma, NA Murugan\u2026\xa0- Chemistry\u2013An Asian Journal, 2022Related articles All 3 versions",Title:"Organosulfur/Selenium\u2010Based Highly Fluorogenic Molecular Probes for Live\u2010Cell Nucleolus Imaging",URL:"https://onlinelibrary.wiley.com/doi/abs/10.1002/asia.202101281",Issue:7,Source:"",Book:"",Conference:""},{Authors:"Md Ashaduzzaman, Swapneel R Deshpande, N Arul Murugan, Yogendra Kumar Mishra, Anthony PF Turner, Ashutosh Tiwari","Publication date":"2022",Journal:"SCIENTIFIC REPORTS",Volume:12,Pages:"",Publisher:"NATURE PORTFOLIO",Description:"","Total citations":"","Scholar articles":"On/off-switchable LSPR nano-immunoassay for troponin-T (vol 7, 44027, 2017)M Ashaduzzaman, SR Deshpande, NA Murugan\u2026\xa0- SCIENTIFIC REPORTS, 2022",Title:"On/off-switchable LSPR nano-immunoassay for troponin-T (vol 7, 44027, 2017)",URL:"https://scholar.google.com/scholar?cluster=11018130438746193446&hl=en&oi=scholarr",Issue:1,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Prashanth S Javali, Chitra Jeyaraj Pandianb, Muhammad Akhtar Ali, Vaibhav Srivastava, Jeyakanthan Jeyaraman","Publication date":"2022",Journal:"Physical Chemistry Chemical Physics",Volume:24,Pages:"26316-26316",Publisher:"Royal Society of Chemistry",Description:"Correction for \u2018Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7\u2019 by N. Arul Murugan et al., Phys. Chem. Chem. Phys., 2022, 24, 20371\u201320380, https://doi.org/10.1039/D2CP00469K.","Total citations":"","Scholar articles":"Correction: Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B. 1.1. 7NA Murugan, PS Javali, CJ Pandianb, MA Ali\u2026\xa0- Physical Chemistry Chemical Physics, 2022All 3 versions",Title:"Correction: Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B. 1.1. 7",URL:"https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp90186b",Issue:42,Source:"",Book:"",Conference:""},{Authors:"Md Ashaduzzaman, Swapneel R Deshpande, N Arul Murugan, Yogendra Kumar Mishra, Anthony PF Turner, Ashutosh Tiwari","Publication date":"2022",Journal:"Scientific Reports",Volume:12,Pages:"",Publisher:"Nature Publishing Group",Description:"This Article contains an error. During assembly of Figure 2 during revision of the manuscript, in the panel 2c (II) the Authors introduced an overlay background which is not part of the original image. For transparency, the original image, as recorded during the experiments, is shown below as Figure 1.","Total citations":"","Scholar articles":"Author Correction: On/off-switchable LSPR nano-immunoassay for troponin-TM Ashaduzzaman, SR Deshpande, NA Murugan\u2026\xa0- Scientific Reports, 2022All 5 versions",Title:"Author Correction: On/off-switchable LSPR nano-immunoassay for troponin-T",URL:"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8894333/",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Sourav Samanta, Kolla Rajasekhar, Madhu Ramesh, Natarajan Arul Murugan, Shadab Alam, Devanshi Shah, James Premdas Clement, Thimmaiah Govindaraju","Publication date":"2021",Journal:"Advanced Therapeutics",Volume:4,Pages:2170007,Publisher:"",Description:"The aberrant production, aggregation, and accumulation of parenchymal amyloid-\u03b2 (A\u03b2) is the pathological hallmark of multifaceted Alzheimer's disease (AD) etiology and accounts for neuronal loss, progressive memory impairment, and cognitive decline. An aptly designed small molecule (TGR63) effectively reduced amyloid burden in the brain, rescues neuronal cells, and improves memory and cognition in a transgenic AD mouse model. This is reported by Sourav Samanta, Kolla Rajasekhar, Madhu Ramesh, Natarajan Arul Murugan, Shadab Alam, Devanshi Shah, James Premdas Clement, Thimmaiah Govindaraju in article 2000225.","Total citations":"","Scholar articles":"Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's Disease (Adv. Therap. 4/2021)S Samanta, K Rajasekhar, M Ramesh, NA Murugan\u2026\xa0- Advanced Therapeutics, 2021",Title:"Naphthalene Monoimide Derivative Ameliorates Amyloid Burden and Cognitive Decline in a Transgenic Mouse Model of Alzheimer's Disease (Adv. Therap. 4/2021)",URL:"https://onlinelibrary.wiley.com/doi/abs/10.1002/adtp.202170007",Issue:4,Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Chitra Jeyaraj Pandian, Jeba Mercy Jeyaseelan, S Muneeswaran, K Saranraj, K Muruga Poopathi Raja, J Jeyakanthan","Publication date":"2021",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Alzheimer's disease (AD) is one of the most devastating diseases that affects human memory and eventually becomes lethal in the developed state. AD is generally progressive and is not reversible. The German psychiatrist and neuropathologist Dr. Alois Alzheimer is credited with describing for the first time a dementia condition which later became known as Alzheimer's disease. In his landmark 1906 conference lecture and a subsequent 1907 article, Alzheimer described the case of Auguste D, a 51-year-old woman with a \u2018peculiar disease of the cerebral cortex\u2019, who had presented with progressive memory and language impairment, disorientation, behavioural symptoms (hallucinations, delusions, paranoia) and psychosocial impairment. 1 Voids and deposition of amyloid plaques (A\u03b2-peptide or \u03b2-amyloid) in the brain are the hallmarks of AD. The deposition of A\u03b2-peptides is catalysed by the action of BACE1 (\u03b2-amyloid precursor protein cleaving enzyme or \u03b2-secretase) on amyloid precursor protein (APP) in the brain cells. 2, 3 Inhibition of BACE1 is a promising approach against AD. 2, 3 Initially, the pathological state of the disease was connected to the accumulation of fibrils of amyloid beta protein. Subsequently, the disease was also found to be associated with the accumulation of neurofibrillary tangles made of aggregates of microtubules binding tau proteins in the intraneuronal compartments of the brain. This disease poses a great challenge to researchers as no drugs have been identified for treatment which can reverse the disease condition.","Total citations":"","Scholar articles":"Computational Development of Alzheimer's Therapeutics and DiagnosticsNA Murugan, CJ Pandian, JM Jeyaseelan\u2026 - 2021Related articles All 3 versions",Title:"Computational Development of Alzheimer's Therapeutics and Diagnostics",URL:"https://books.google.com/books?hl=en&lr=&id=kXBYEAAAQBAJ&oi=fnd&pg=PT403&dq=info:kwJdvsCm0P0J:scholar.google.com&ots=x3a3fDJfSM&sig=VuJiygAgh8x_W4gtpAKsT2P7Gwo",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Sourav Samanta, Kolla Rajasekhar, Madhu Ramesh, N Arul Murugan, Shadab Alam, Devanshi Shah, James P Clement, Thimmaiah Govindaraju","Publication date":"2020",Journal:"bioRxiv",Volume:"",Pages:"",Publisher:"Cold Spring Harbor Laboratory",Description:"","Total citations":"","Scholar articles":"",Title:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:zmHQPunddckC",URL:"https://scholar.google.com/citations?view_op=view_citation&hl=en&user=1BHiNbkAAAAJ&cstart=100&pagesize=100&citation_for_view=1BHiNbkAAAAJ:zmHQPunddckC",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan","Publication date":"2018",Journal:"Wiley Interdisciplinary Reviews: Computational Molecular Science",Volume:8,Pages:"e1356",Publisher:"John Wiley & Sons, Inc.",Description:"The cover image, by Vasanthanathan Poongavanam et al., is based on the Overview Integrative approaches in HIV\u20101 non\u2010nucleoside reverse transcriptase inhibitor design, DOI: 10.1002/wcms.1328.","Total citations":"","Scholar articles":"Cover Image, Volume 8, Issue 1V Poongavanam, V Namasivayam, M Vanangamudi\u2026\xa0- Wiley Interdisciplinary Reviews: Computational\xa0\u2026, 2018",Title:"Cover Image, Volume 8, Issue 1",URL:"https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1356",Issue:1,Source:"",Book:"",Conference:""},{Authors:"Adeneyi Olugbenga Osikoya, Onur Parlak, Ravisha Bhatia, N Arul Murugan, E Dixon Dikio, H Moloto, Lokman Uzun, Anthony Turner, Ashutosh Tiwari","Publication date":"2016",Journal:"",Volume:"",Pages:"",Publisher:"Elsevier",Description:"","Total citations":"","Scholar articles":"Studies on electrobiocatalytic behaviour of acetylene sourced CVD-synthesised graphene bioelectrodesA Olugbenga Osikoya, O Parlak, R Bhatia, NA Murugan\u2026\xa0- Biosensors 2016\u2013The World Congress on Biosensors\xa0\u2026, 2016",Title:"Studies on electrobiocatalytic behaviour of acetylene sourced CVD-synthesised graphene bioelectrodes",URL:"https://www.diva-portal.org/smash/record.jsf?pid=diva2:1062422",Issue:"",Source:"",Book:"",Conference:"Biosensors 2016\u2013The World Congress on Biosensors, Gothenburg, Sweden, 25-27 May 2016"},{Authors:"Mausumi Chattopadhyaya, N Arul Murugan, Md Mehboob Alam, Swapan Chakrabarti","Publication date":"2013",Journal:"Chemical Physics Letters",Volume:557,Pages:"71-75",Publisher:"North-Holland",Description:"We present the first theoretical evidence of the unusual separation of spin and charge degrees of freedom of electron in a neutral endohedral metallofullerene, Sc@C50. To demystify its origin, we have performed computation at the level of ROMP2 in combination with Car\u2013Parrinello molecular dynamics at 300K on a series of Sc@Cn. Our inspection reveals that a sharp fall of electron correlation in Sc@C50 makes the system so sensitive that, to avoid additional Pauli repulsion, Sc leaves the charge component of the solitary 3d electron to C50 keeping the spin density over its own.","Total citations":"","Scholar articles":"Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car\u2013Parrinello molecular dynamics studyM Chattopadhyaya, NA Murugan, MM Alam\u2026\xa0- Chemical Physics Letters, 2013Related articles All 5 versions",Title:"Spatial spin-charge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car\u2013Parrinello molecular dynamics study",URL:"https://www.sciencedirect.com/science/article/pii/S0009261412013747",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Rajarathinam Kayathri, Natarajan Arul Murugan, Hans \xc5gren","Publication date":"2013",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"In recent years, the edible biomedicinal products called nutraceuticals have been becoming more popular among the pharmaceutical industries and the consumers. In the process of developing nutraceuticals, in silico approaches play an important role in structural elucidation, receptor-ligand interactions, drug designing etc., that critically help the laboratory experiments to avoid biological and financial risk. In this thesis, three nutraceuticals possessing antimicrobial and anticancer activities have been studied. Firstly, a tertiary structure was elucidated for a coagulant protein (MO 2.1) of Moringa oleifera based on homology modeling and also studied its oligomerization that is believed to interfere with its medicinal properties. Secondly, the antimicrobial efficiency of a limonoid from neem tree called \u2018azadirachtin\u2019was studied with a bacterial (Proteus mirabilis) detoxification agent, glutathione S-transferase, to propose it as a potent drug candidate for urinary tract infections. Thirdly, sequence specific binding activity was analyzed for a plant alkaloid called \u2018palmatine\u2019for the purpose of developing intercalators in cancer therapy. Cumulatively, we have used in silico methods to propose the structure of an antimicrobial peptide and also to understand the interactions between protein and nucleic acids with these nutraceuticals.","Total citations":"","Scholar articles":"Palmatine, a nucleotide sequence specific inhibitor for cancer therapyR Kayathri, NA Murugan, H \xc5gren - 2013",Title:"Palmatine, a nucleotide sequence specific inhibitor for cancer therapy",URL:"https://www.diva-portal.org/smash/record.jsf?pid=diva2:624440",Issue:"",Source:"",Book:"",Conference:""},{Authors:"Rajarathinam Kayathri, Natarajan Arul Murugan, Albert Premkumar, Hans \xc5gren","Publication date":"2013",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"In recent years, the edible biomedicinal products called nutraceuticals have been becoming more popular among the pharmaceutical industries and the consumers. In the process of developing nutraceuticals, in silico approaches play an important role in structural elucidation, receptor-ligand interactions, drug designing etc., that critically help the laboratory experiments to avoid biological and financial risk. In this thesis, three nutraceuticals possessing antimicrobial and anticancer activities have been studied. Firstly, a tertiary structure was elucidated for a coagulant protein (MO 2.1) of Moringa oleifera based on homology modeling and also studied its oligomerization that is believed to interfere with its medicinal properties. Secondly, the antimicrobial efficiency of a limonoid from neem tree called \u2018azadirachtin\u2019was studied with a bacterial (Proteus mirabilis) detoxification agent, glutathione S-transferase, to propose it as a potent drug candidate for urinary tract infections. Thirdly, sequence specific binding activity was analyzed for a plant alkaloid called \u2018palmatine\u2019for the purpose of developing intercalators in cancer therapy. Cumulatively, we have used in silico methods to propose the structure of an antimicrobial peptide and also to understand the interactions between protein and nucleic acids with these nutraceuticals.","Total citations":"","Scholar articles":"A plant alkaloid, azadirachtin as an inhibitor for glutathione-S-transferase from Proteus mirabilisR Kayathri, NA Murugan, A Premkumar, H \xc5gren - 2013",Title:"A plant alkaloid, azadirachtin as an inhibitor for glutathione-S-transferase from Proteus mirabilis",URL:"https://www.diva-portal.org/smash/record.jsf?pid=diva2:624438",Issue:"",Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, A Murugan, LC Pardo, S Busch, MD Ruiz-Mart\xedn, M-S Appavou, J Ll Tamarit, C Smuda, T Unruh, FJ Bermejo, GJ Cuello, SJ Rzoska","Publication date":"2010",Journal:"arXiv preprint arXiv:1002.2956",Volume:"",Pages:"",Publisher:"",Description:"We present a study of the dynamics and structural changes for trans-1,2-dichloroethylene between high and low density liquids using neutron scattering techniques (diffraction, small angle neutron scattering and time of flight spectroscopy) and molecular dynamics simulations. We show that changes in the short range ordering of molecules goes along with a change of the molecular dynamics: both structure and dynamics of the high density liquid are more cooperative than those of the low density liquid. The microscopic mechanism underlying the cooperative motions in the high density liquid has been found to be related to the backscattering of molecules due to a strong correlation of molecular ordering.","Total citations":"","Scholar articles":"Microscopic structure and dynamics of high and low density trans-1, 2-dichloroethylene liquidsM Rovira-Esteva, A Murugan, LC Pardo, S Busch\u2026\xa0- arXiv preprint arXiv:1002.2956, 2010Related articles All 11 versions",Title:"Microscopic structure and dynamics of high and low density trans-1, 2-dichloroethylene liquids",URL:"https://arxiv.org/abs/1002.2956",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"2007",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Crystallographically solids with well defined crystal structures are normally assumed to be highly ordered. However, it is not uncommon to find considerable degree of disorder amongst many of these crystalline substances. Disorder among crystalline substances often arise from the rotational motion which leads to the well known class of plastic crystalline substances. Typically, globular molecules such as methane, carbon tetrachloride or adamantane exhibit plastic crystalline phase with significant amount of orientational disorder. In many other substances, disorder arises from torsional motion as in the case of biphenyl, p- or o-terphenyls, stilbene or azobenzenes. In case of molecules with flexible segment, such as alkanes or surfactants, motion of the terminal methyl group or terminal ethyl group is responsible for the observed disorder. Chapter 1 discusses various aspects of disorder in crystals. A new pressure\xa0\u2026","Total citations":"","Scholar articles":"Molecular Simulations Of Temperature Induced Disorder And Pressure Induced Ordering In Organic Molecular CrystalsNA Murugan - 2007",Title:"Molecular Simulations Of Temperature Induced Disorder And Pressure Induced Ordering In Organic Molecular Crystals",URL:"http://etd.iisc.ac.in/handle/2005/303",Issue:"",Source:"",Book:"",Conference:""},{Authors:"AO Osikoya, O PARLAK, R BHATIA, NA MURUGAN, ED DIKIO, HARRY MOLOTO, LOKMAN UZUN, ANTHONY TURNER, ASHUTOSH TIWARI","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"","Total citations":"","Scholar articles":"Studies on electrobiocatalytic behaviour of acetylene sourced CVD synthesised graphene bioelectronicsAO Osikoya, O PARLAK, R BHATIA, NA MURUGAN\u2026",Title:"Studies on electrobiocatalytic behaviour of acetylene sourced CVD synthesised graphene bioelectronics",URL:"https://avesis.hacettepe.edu.tr/yayin/89ecd931-ad18-47f2-8036-025455823e0a/studies-on-electrobiocatalytic-behaviour-of-acetylene-sourced-cvd-synthesised-graphene-bioelectronics",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Developing drugs and diagnostic agents for various neurodegenerative diseases is a major challenge in healthcare sectors of developed and developing countries.[1] Moreover, a growing number of multidrug resistant microorganisms as well demand for the development of expeditious protocols for designing novel drugs.[2] The traditional trial and error based experimental screening is highly expensive and time taking [3] We will have to use rational computational approaches to make steady and swift progress in developing drugs and diagnostic agents. The binding affinity, binding specificity, pharmacokinetic and pharmacodynamic properties and target specific spectroscopic properties of the lead compounds are the few quantities which we need to optimize for their use in medicine for therapy and diagnosis. At the positive side, we live in a privileged time where we have access to huge chemical space (small\xa0\u2026","Total citations":"","Scholar articles":"Developing Quantum Mechanics and Machine Learning based Approaches for Reliable Computing of Druglike PropertiesNA MuruganRelated articles",Title:"Developing Quantum Mechanics and Machine Learning based Approaches for Reliable Computing of Druglike Properties",URL:"http://conf.bioinfoau.org/icsbcadd'2019/Doc_S/speaker_abs/Arul_Murugan_ICSBCADD'2019.pdf",Issue:"",Source:"",Book:"",Conference:""},{Authors:"M Rovira-Esteva, NA Murugan, LC Pardo, S Busch, J Ll Tamarit, GJ Cuello, FJ Bermejo","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Trans-1, 2-dichloroethene (HClC= CClH) has several structural and dynamic anomalies between its low and high-density liquid, previously found through neutron scattering experiments. To explain the microscopic origin of the differences found in those experiments, a series of molecular dynamics simulations were performed. Part of the thorough analysis of the molecular short range order that was performed to the molecular simulations of the TDCE liquids is shown in this supplementary material to illustrate that there is an offset of one molecule in the structure patterns of the neighbors in the first coordination shell, supporting the conclusion that the number molecules in the first neighbor shell is 12 for the high density liquid and 11 for the low density one.","Total citations":"","Scholar articles":"Supplementary material to \u201cDifferences in first neighbor orientation behind the anomalies in the low and high density trans-1, 2-dichloroethene liquid\u201dM Rovira-Esteva, NA Murugan, LC Pardo, S Busch\u2026",Title:"Supplementary material to \u201cDifferences in first neighbor orientation behind the anomalies in the low and high density trans-1, 2-dichloroethene liquid\u201d",URL:"https://www.researchgate.net/profile/Muriel-Rovira-Esteva/publication/256605481_Supplementary_material/links/0deec5237a23b1f61d000000/Supplementary-material.pdf",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan, Jacob Kongsted, Z Rinkevicius, Hans \xc5gren","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"We have employed the Car-Parrinello mixed quantum mechanics/molecular mechanics technique (CP-QM/MM)[1, 2, 3] to obtain the finite temperature structures of stilbazolium merocyanine (SM) in trichloromethane and water solutions. The CP-QM/MM calculations were initiated from the equilibrated SM/trichloromethane and SM/water structures obtained from classical molecular dynamics (MD) simulations. The MD simulations were carried out for SM with the molecular geometry optimized using the Gaussian 03 [4] software at the level of HF/6-31G*. The atomic charges were calculated using the CHELPG [5] method in which the charges are fitted to reproduce the molecular electrostatic potential at a number of points around the molecule. The optimized structure along with the GAFF [6] force-field and atomic charges obtained from the CHELPG procedure has been used to describe the SM molecule in the classical MD calculations. The SM molecule was solvated in 10633 water molecules in an orthorhombic box with a size of approximately, 72.6, 69.9, and 63.8 \xc5. The water molecules were described using the TIP3P force-field [7] and were allowed to equilibrate under ambient condition using MD simulations in an isothermal-isobaric ensemble for a total simulation time of 100 ps. The classical MD simulations were carried out using the SANDER module of the Amber8 software [8]. The final configuration was used as the input configuration for the CP-QM/MM calculations. A similar procedure has been adopted in order to obtain the equilibrated start","Total citations":"","Scholar articles":"1 Computational detailsNA Murugan, J Kongsted, Z Rinkevicius, H \xc5grenRelated articles",Title:"1 Computational details",URL:"https://www.researchgate.net/profile/Natarajan-Murugan/publication/49658867_Demystifying_the_solvatochromic_reversal_in_Brooker's_merocyanine_dye/links/56b0954e08ae8e372150187b/Demystifying-the-solvatochromic-reversal-in-Brookers-merocyanine-dye.pdf",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Solvent is treated as a polarizable continuum with a dielectric constant, instead of explicit solvent molecules. The charge distribution of the solute polarizes the solvent producing a reaction potential. The reaction potential of solvent alters the solute. This interaction is represented by a solvent reaction potential introduced into the Hamiltonian Interactions must be computed self consistently Also known as self consistent reaction field (SCRF) methods Significantly cheaper than explicit solvent models","Total citations":"","Scholar articles":"Solvation ModelsNA MuruganAll 2 versions",Title:"Solvation Models",URL:"https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=d859b9d5f5a627856a2bbf6b1316421359fc2113",Issue:"",Source:"",Book:"",Conference:""},{Authors:"N Arul Murugan","Publication date":"",Journal:"",Volume:"",Pages:"",Publisher:"",Description:"Need a bigger small molecule database: 5000-10000 drug molecules are to be introduced into drug discovery pipeline to come-up with a successful candidate drug\u2022 Very time taking: It takes 12-15 years for an experimental drug to travel from the laboratory to market\u2022 Needs to be lucky!: Only 5 in 5000 drugs enter preclinical testing, enter for human testing. One in 5 drugs that are tested in human approved","Total citations":"","Scholar articles":"Computational Drug discoveryNA MuruganAll 2 versions",Title:"Computational Drug discovery",URL:"https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=232a0758e4a23f441babfa3544ede81fdfad9a92",Issue:"",Source:"",Book:"",Conference:""}],hw={width:"25px"},fw={display:"flex",alignItems:"center",justifyContent:"center"},pw=function(){var e=[].concat(dw).sort((function(e,t){var n=parseInt(e["Publication date"]),r=parseInt(t["Publication date"]);return isNaN(n)||isNaN(r)?-1:n-r}));return(0,de.jsxs)("div",{children:[(0,de.jsxs)("div",{className:"container",children:[" ",(0,de.jsx)(Jg,{}),(0,de.jsx)("div",{className:"text-center",style:{display:"flex",justifyContent:"center",alignItems:"center",height:"25vh"},children:(0,de.jsxs)("div",{children:[(0,de.jsx)("h1",{className:"title",children:"Publications"}),(0,de.jsxs)("a",{href:"https://scholar.google.se/citations?user=1BHiNbkAAAAJ&hl=en",target:"_blank",rel:"noopener noreferrer",style:fw,children:[(0,de.jsx)("span",{children:"View Google Scholar Profile:"}),(0,de.jsx)("img",{src:uw,alt:"Google Scholar Profile",style:hw})]})]})}),(0,de.jsx)("ol",{reversed:!0,style:{listStyle:"none",padding:0},children:e.slice(0).reverse().map((function(e){return(0,de.jsx)("li",{children:(0,de.jsxs)("div",{style:{marginBottom:"10px"},children:[(0,de.jsx)("span",{style:{fontFamily:"Arial, sans-serif",fontSize:"14px"},children:e.Authors.split(", ").map((function(e,t){return"NA Murugan"===e||"N Arul Murugan"===e||"Natarajan Arul Murugan"===e||"NA MURUGAN"===e||"N. 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