February 19, 2020 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

JSON Export

{
  "files": [
    {
      "links": {
        "self": "https://zenodo.org/api/files/60430a0d-89db-4d37-8929-f052501c3bb0/zoom_0.mp4"
      }, 
      "checksum": "md5:de11a4fbac34d1c67d07d8a9f1f80177", 
      "bucket": "60430a0d-89db-4d37-8929-f052501c3bb0", 
      "key": "zoom_0.mp4", 
      "type": "mp4", 
      "size": 1194372488
    }
  ], 
  "owners": [
    24454
  ], 
  "doi": "10.5281/zenodo.3674155", 
  "stats": {
    "version_unique_downloads": 95.0, 
    "unique_views": 530.0, 
    "views": 598.0, 
    "version_views": 598.0, 
    "unique_downloads": 95.0, 
    "version_unique_views": 530.0, 
    "volume": 128992228704.0, 
    "version_downloads": 108.0, 
    "downloads": 108.0, 
    "version_volume": 128992228704.0
  }, 
  "links": {
    "doi": "https://doi.org/10.5281/zenodo.3674155", 
    "conceptdoi": "https://doi.org/10.5281/zenodo.3674154", 
    "bucket": "https://zenodo.org/api/files/60430a0d-89db-4d37-8929-f052501c3bb0", 
    "conceptbadge": "https://zenodo.org/badge/doi/10.5281/zenodo.3674154.svg", 
    "html": "https://zenodo.org/record/3674155", 
    "latest_html": "https://zenodo.org/record/3674155", 
    "badge": "https://zenodo.org/badge/doi/10.5281/zenodo.3674155.svg", 
    "latest": "https://zenodo.org/api/records/3674155"
  }, 
  "conceptdoi": "10.5281/zenodo.3674154", 
  "created": "2020-02-19T00:57:24.153211+00:00", 
  "updated": "2020-02-19T00:57:25.404657+00:00", 
  "conceptrecid": "3674154", 
  "revision": 1, 
  "id": 3674155, 
  "metadata": {
    "access_right_category": "success", 
    "doi": "10.5281/zenodo.3674155", 
    "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>", 
    "language": "eng", 
    "title": "The SAMPL7 Host-Guest Challenge Virtual Workshop", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "relations": {
      "version": [
        {
          "count": 1, 
          "index": 0, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "3674154"
          }, 
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "3674155"
          }
        }
      ]
    }, 
    "communities": [
      {
        "id": "sampl"
      }
    ], 
    "keywords": [
      "SAMPL challenge", 
      "host-guest binding", 
      "supramolecular chemistry", 
      "binding free energy", 
      "binding affinity"
    ], 
    "publication_date": "2020-02-19", 
    "creators": [
      {
        "orcid": "0000-0002-1083-5533", 
        "affiliation": "University of California, Irvine", 
        "name": "David L. Mobley"
      }, 
      {
        "affiliation": "University of California, Irvine", 
        "name": "Martin Amezcua"
      }, 
      {
        "affiliation": "Washington University in St. Louis", 
        "name": "Jay Ponder"
      }, 
      {
        "affiliation": "Max Planck Institute for Biophysical Chemistry", 
        "name": "Yuriy Khalak"
      }, 
      {
        "affiliation": "Michigan State University", 
        "name": "Yigitkan Eken"
      }, 
      {
        "affiliation": "Michigan State University", 
        "name": "Nuno Almeida"
      }, 
      {
        "affiliation": "University of Maryland", 
        "name": "Lyle Isaacs"
      }, 
      {
        "affiliation": "Tulane University", 
        "name": "Bruce Gibb"
      }, 
      {
        "affiliation": "University of California, San Diego", 
        "name": "Katy Kellett"
      }, 
      {
        "affiliation": "University of Barcelona", 
        "name": "Dylan Serrilon"
      }
    ], 
    "access_right": "open", 
    "resource_type": {
      "type": "video", 
      "title": "Video/Audio"
    }, 
    "related_identifiers": [
      {
        "scheme": "doi", 
        "identifier": "10.5281/zenodo.3674154", 
        "relation": "isVersionOf"
      }
    ]
  }
}