Video/Audio Open Access
David L. Mobley;
Martin Amezcua;
Jay Ponder;
Yuriy Khalak;
Yigitkan Eken;
Nuno Almeida;
Lyle Isaacs;
Bruce Gibb;
Katy Kellett;
Dylan Serrilon
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <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"><p>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&#39;s the speakers list and schedule we followed:</p> <p>&nbsp;</p> <ul> <li> <p>8-8:30: Martin Amezcua/David Mobley: Overview of results and analysis</p> </li> <li> <p>8:30-8:55: Jay Ponder, Washington University in St. Louis, &ldquo;AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge&rdquo;</p> </li> <li> <p>8:55-9:10: Yuriy Khalak, Max Planck Institute for Biophysical Chemistry (G&ouml;ttingen), &ldquo;Non-Equilibrium Absolute Free Energy Calculations for Cyclodextrin Host-Guest Systems&rdquo;</p> </li> <li> <p>9:10-9:35: Yigitkan Eken, Michigan State University, &rdquo;Accuracy of MM/PBSA and MM/GBSA methods on SAMPL7 Host-Guest Binding Prediction&rdquo;</p> </li> <li> <p>9:35-9:55: Nuno Almeida, Michigan State University, &ldquo;Binding energy calculations of SAMPL7 host-guest systems using density functional theory and a range of basis sets&rdquo;</p> </li> <li> <p>10:00-10:20: Lyle Isaacs, Maryland, &ldquo;SAMPL7-TrimerTrip Overview&rdquo;/Q&amp;A</p> </li> <li> <p>10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&amp;A</p> </li> <li> <p>10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&amp;A</p> </li> <li> <p>10:55-11:10: Dylan Serillon, University of Barcelona, &ldquo;SAMPL7, an overview of data based and xtb-GNF2B semi-empirical approach to predict free binding energy in host-guest complexes&rdquo;</p> </li> <li> <p>11:10-11:40 open discussion/follow-ups/lessons learned</p> </li> <li> <p>11:40-11:45: Set timeframe for paper submissions</p> </li> </ul></description> </descriptions> </resource>
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