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
{ "inLanguage": { "alternateName": "eng", "@type": "Language", "name": "English" }, "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's the speakers list and schedule we followed:</p>\n\n<p> </p>\n\n<ul>\n\t<li>\n\t<p>8-8:30: Martin Amezcua/David Mobley: Overview of results and analysis</p>\n\t</li>\n\t<li>\n\t<p>8:30-8:55: Jay Ponder, Washington University in St. Louis, “AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge”</p>\n\t</li>\n\t<li>\n\t<p>8:55-9:10: Yuriy Khalak, Max Planck Institute for Biophysical Chemistry (Göttingen), “Non-Equilibrium Absolute Free Energy Calculations for Cyclodextrin Host-Guest Systems”</p>\n\t</li>\n\t<li>\n\t<p>9:10-9:35: Yigitkan Eken, Michigan State University, ”Accuracy of MM/PBSA and MM/GBSA methods on SAMPL7 Host-Guest Binding Prediction”</p>\n\t</li>\n\t<li>\n\t<p>9:35-9:55: Nuno Almeida, Michigan State University, “Binding energy calculations of SAMPL7 host-guest systems using density functional theory and a range of basis sets”</p>\n\t</li>\n\t<li>\n\t<p>10:00-10:20: Lyle Isaacs, Maryland, “SAMPL7-TrimerTrip Overview”/Q&A</p>\n\t</li>\n\t<li>\n\t<p>10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&A</p>\n\t</li>\n\t<li>\n\t<p>10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&A</p>\n\t</li>\n\t<li>\n\t<p>10:55-11:10: Dylan Serillon, University of Barcelona, “SAMPL7, an overview of data based and xtb-GNF2B semi-empirical approach to predict free binding energy in host-guest complexes”</p>\n\t</li>\n\t<li>\n\t<p>11:10-11:40 open discussion/follow-ups/lessons learned</p>\n\t</li>\n\t<li>\n\t<p>11:40-11:45: Set timeframe for paper submissions</p>\n\t</li>\n</ul>", "license": "https://creativecommons.org/licenses/by/4.0/legalcode", "creator": [ { "affiliation": "University of California, Irvine", "@id": "https://orcid.org/0000-0002-1083-5533", "@type": "Person", "name": "David L. Mobley" }, { "affiliation": "University of California, Irvine", "@type": "Person", "name": "Martin Amezcua" }, { "affiliation": "Washington University in St. Louis", "@type": "Person", "name": "Jay Ponder" }, { "affiliation": "Max Planck Institute for Biophysical Chemistry", "@type": "Person", "name": "Yuriy Khalak" }, { "affiliation": "Michigan State University", "@type": "Person", "name": "Yigitkan Eken" }, { "affiliation": "Michigan State University", "@type": "Person", "name": "Nuno Almeida" }, { "affiliation": "University of Maryland", "@type": "Person", "name": "Lyle Isaacs" }, { "affiliation": "Tulane University", "@type": "Person", "name": "Bruce Gibb" }, { "affiliation": "University of California, San Diego", "@type": "Person", "name": "Katy Kellett" }, { "affiliation": "University of Barcelona", "@type": "Person", "name": "Dylan Serrilon" } ], "url": "https://zenodo.org/record/3674155", "datePublished": "2020-02-19", "keywords": [ "SAMPL challenge", "host-guest binding", "supramolecular chemistry", "binding free energy", "binding affinity" ], "@context": "https://schema.org/", "identifier": "https://doi.org/10.5281/zenodo.3674155", "@id": "https://doi.org/10.5281/zenodo.3674155", "@type": "MediaObject", "name": "The SAMPL7 Host-Guest Challenge Virtual Workshop" }
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Unique downloads | 129 | 129 |