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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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{
  "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&#39;s the speakers list and schedule we followed:</p>\n\n<p>&nbsp;</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, &ldquo;AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge&rdquo;</p>\n\t</li>\n\t<li>\n\t<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>\n\t</li>\n\t<li>\n\t<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>\n\t</li>\n\t<li>\n\t<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>\n\t</li>\n\t<li>\n\t<p>10:00-10:20: Lyle Isaacs, Maryland, &ldquo;SAMPL7-TrimerTrip Overview&rdquo;/Q&amp;A</p>\n\t</li>\n\t<li>\n\t<p>10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&amp;A</p>\n\t</li>\n\t<li>\n\t<p>10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&amp;A</p>\n\t</li>\n\t<li>\n\t<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>\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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