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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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  <identifier identifierType="DOI">10.5281/zenodo.3674155</identifier>
  <creators>
    <creator>
      <creatorName>David L. Mobley</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-1083-5533</nameIdentifier>
      <affiliation>University of California, Irvine</affiliation>
    </creator>
    <creator>
      <creatorName>Martin Amezcua</creatorName>
      <affiliation>University of California, Irvine</affiliation>
    </creator>
    <creator>
      <creatorName>Jay Ponder</creatorName>
      <affiliation>Washington University in St. Louis</affiliation>
    </creator>
    <creator>
      <creatorName>Yuriy Khalak</creatorName>
      <affiliation>Max Planck Institute for Biophysical Chemistry</affiliation>
    </creator>
    <creator>
      <creatorName>Yigitkan Eken</creatorName>
      <affiliation>Michigan State University</affiliation>
    </creator>
    <creator>
      <creatorName>Nuno Almeida</creatorName>
      <affiliation>Michigan State University</affiliation>
    </creator>
    <creator>
      <creatorName>Lyle Isaacs</creatorName>
      <affiliation>University of Maryland</affiliation>
    </creator>
    <creator>
      <creatorName>Bruce Gibb</creatorName>
      <affiliation>Tulane University</affiliation>
    </creator>
    <creator>
      <creatorName>Katy Kellett</creatorName>
      <affiliation>University of California, San Diego</affiliation>
    </creator>
    <creator>
      <creatorName>Dylan Serrilon</creatorName>
      <affiliation>University of Barcelona</affiliation>
    </creator>
  </creators>
  <titles>
    <title>The SAMPL7 Host-Guest Challenge Virtual Workshop</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2020</publicationYear>
  <subjects>
    <subject>SAMPL challenge</subject>
    <subject>host-guest binding</subject>
    <subject>supramolecular chemistry</subject>
    <subject>binding free energy</subject>
    <subject>binding affinity</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2020-02-19</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Audiovisual"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3674155</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3674154</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/sampl</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&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;</description>
  </descriptions>
</resource>
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