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The SAMPL7 Host-Guest Challenge Virtual Workshop

David L. Mobley; Martin Amezcua; Jay Ponder; Yuriy Khalak; Yigitkan Eken; Nuno Almeida; Lyle Isaacs; Bruce Gibb; Katy Kellett; Dylan Serrilon

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    <dct:title>The SAMPL7 Host-Guest Challenge Virtual Workshop</dct:title>
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    <dcat:keyword>host-guest binding</dcat:keyword>
    <dcat:keyword>supramolecular chemistry</dcat:keyword>
    <dcat:keyword>binding free energy</dcat:keyword>
    <dcat:keyword>binding affinity</dcat:keyword>
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    <dct:description>&lt;p&gt;This SAMPL7 virtual workshop goes over preliminary results and analysis of the SAMPL7 host-guest challenge (https://github.com/samplchallenges/sampl7). The authors list provided here is the list of presenters; if you would like to cite one of the individual presentations given here, please contact the presenter for a full authors list. Here&amp;#39;s the speakers list and schedule we followed:&lt;/p&gt; &lt;p&gt;&amp;nbsp;&lt;/p&gt; &lt;ul&gt; &lt;li&gt; &lt;p&gt;8-8:30: Martin Amezcua/David Mobley: Overview of results and analysis&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;8:30-8:55: Jay Ponder, Washington University in St. Louis, &amp;ldquo;AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge&amp;rdquo;&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;8:55-9:10: Yuriy Khalak, Max Planck Institute for Biophysical Chemistry (G&amp;ouml;ttingen), &amp;ldquo;Non-Equilibrium Absolute Free Energy Calculations for Cyclodextrin Host-Guest Systems&amp;rdquo;&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;9:10-9:35: Yigitkan Eken, Michigan State University, &amp;rdquo;Accuracy of MM/PBSA and MM/GBSA methods on SAMPL7 Host-Guest Binding Prediction&amp;rdquo;&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;9:35-9:55: Nuno Almeida, Michigan State University, &amp;ldquo;Binding energy calculations of SAMPL7 host-guest systems using density functional theory and a range of basis sets&amp;rdquo;&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;10:00-10:20: Lyle Isaacs, Maryland, &amp;ldquo;SAMPL7-TrimerTrip Overview&amp;rdquo;/Q&amp;amp;A&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&amp;amp;A&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&amp;amp;A&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;10:55-11:10: Dylan Serillon, University of Barcelona, &amp;ldquo;SAMPL7, an overview of data based and xtb-GNF2B semi-empirical approach to predict free binding energy in host-guest complexes&amp;rdquo;&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;11:10-11:40 open discussion/follow-ups/lessons learned&lt;/p&gt; &lt;/li&gt; &lt;li&gt; &lt;p&gt;11:40-11:45: Set timeframe for paper submissions&lt;/p&gt; &lt;/li&gt; &lt;/ul&gt;</dct:description>
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Publication date:
February 19, 2020
DOI:
10.5281/zenodo.3674155

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SAMPL challenge host-guest binding supramolecular chemistry binding free energy binding affinity
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