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'?> <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#"> <rdf:Description rdf:about="https://doi.org/10.5281/zenodo.3674155"> <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/> <dct:type rdf:resource="http://purl.org/dc/dcmitype/MovingImage"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.5281/zenodo.3674155</dct:identifier> <foaf:page rdf:resource="https://doi.org/10.5281/zenodo.3674155"/> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0002-1083-5533"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0002-1083-5533</dct:identifier> <foaf:name>David L. Mobley</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>University of California, Irvine</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Martin Amezcua</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>University of California, Irvine</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Jay Ponder</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Washington University in St. Louis</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Yuriy Khalak</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Max Planck Institute for Biophysical Chemistry</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Yigitkan Eken</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Michigan State University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Nuno Almeida</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Michigan State University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Lyle Isaacs</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>University of Maryland</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Bruce Gibb</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>Tulane University</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Katy Kellett</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>University of California, San Diego</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Dylan Serrilon</foaf:name> <org:memberOf> <foaf:Organization> <foaf:name>University of Barcelona</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:title>The SAMPL7 Host-Guest Challenge Virtual Workshop</dct:title> <dct:publisher> <foaf:Agent> <foaf:name>Zenodo</foaf:name> </foaf:Agent> </dct:publisher> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2020</dct:issued> <dcat:keyword>SAMPL challenge</dcat:keyword> <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> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2020-02-19</dct:issued> <dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/> <owl:sameAs rdf:resource="https://zenodo.org/record/3674155"/> <adms:identifier> <adms:Identifier> <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/3674155</skos:notation> <adms:schemeAgency>url</adms:schemeAgency> </adms:Identifier> </adms:identifier> <dct:isVersionOf rdf:resource="https://doi.org/10.5281/zenodo.3674154"/> <dct:isPartOf rdf:resource="https://zenodo.org/communities/sampl"/> <dct:description><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></dct:description> <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/> <dct:accessRights> <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess"> <rdfs:label>Open Access</rdfs:label> </dct:RightsStatement> </dct:accessRights> <dcat:distribution> <dcat:Distribution> <dct:license rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/> <dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.3674155"/> </dcat:Distribution> </dcat:distribution> <dcat:distribution> <dcat:Distribution> <dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.3674155"/> <dcat:byteSize>1194372488</dcat:byteSize> <dcat:downloadURL rdf:resource="https://zenodo.org/record/3674155/files/zoom_0.mp4"/> <dcat:mediaType>video/mp4</dcat:mediaType> </dcat:Distribution> </dcat:distribution> </rdf:Description> </rdf:RDF>
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