<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Bapat, Sanket</style></author><author><style face="normal" font="default" size="100%">Vyas, Renu</style></author><author><style face="normal" font="default" size="100%">Karthikeyan, Muthukumarasamy</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exploring energy profiles of protein-protein interactions (PPIs) Using DFT method</style></title><secondary-title><style face="normal" font="default" size="100%">Letters in Drug Design &amp; Discovery</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">16</style></volume><pages><style face="normal" font="default" size="100%">670-677</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Background: Large-scale &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; landscape characterization &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;protein-protein&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;interactions&lt;/span&gt; (&lt;span class=&quot;hitHilite&quot;&gt;PPIs&lt;/span&gt;) is important &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; understand &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; interaction mechanism and &lt;span class=&quot;hitHilite&quot;&gt;protein-protein&lt;/span&gt; docking methods. &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; experimental methods for detecting &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; landscapes are tedious and &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; existing computational methods require longer simulation time.&lt;br /&gt;
	&lt;br /&gt;
	Objective: &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; objective &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; present work is &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; ascertain &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;profiles&lt;/span&gt; at &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; interface regions in &lt;span class=&quot;hitHilite&quot;&gt;a&lt;/span&gt; rapid manner &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; analyze &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; landscape &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;protein-protein&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;interactions&lt;/span&gt;&lt;br /&gt;
	&lt;br /&gt;
	Methods: &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; atomic coordinates obtained from &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; X-ray and NMR spectroscopy data are considered as inputs &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; compute cumulative &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;profiles&lt;/span&gt; for experimentally validated &lt;span class=&quot;hitHilite&quot;&gt;protein-protein&lt;/span&gt; complexes. &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; energies computed by &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; program were comparable &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; standard molecular dynamics simulations.&lt;br /&gt;
	&lt;br /&gt;
	Results: &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; PPI Profiler not only enables rapid generation &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;energy&lt;/span&gt; &lt;span class=&quot;hitHilite&quot;&gt;profiles&lt;/span&gt; but also facilitates &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; detection &lt;span class=&quot;hitHilite&quot;&gt;of&lt;/span&gt; hot spot residue atoms involved therein.&lt;br /&gt;
	&lt;br /&gt;
	Conclusion: &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; hotspot residues and their computed energies matched with &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; experimentally determined hot spot residues and their energies which correlated well by employing &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; MM/GBSA &lt;span class=&quot;hitHilite&quot;&gt;method&lt;/span&gt;. &lt;span class=&quot;hitHilite&quot;&gt;The&lt;/span&gt; proposed &lt;span class=&quot;hitHilite&quot;&gt;method&lt;/span&gt; can be employed &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; scan entire proteomes across species at an atomic level &lt;span class=&quot;hitHilite&quot;&gt;to&lt;/span&gt; study &lt;span class=&quot;hitHilite&quot;&gt;the&lt;/span&gt; key PPI &lt;span class=&quot;hitHilite&quot;&gt;interactions&lt;/span&gt;.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">6</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;0.953&lt;/p&gt;
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