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
{ "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": 129.0, "unique_views": 1010.0, "views": 1140.0, "version_views": 1140.0, "unique_downloads": 129.0, "version_unique_views": 1010.0, "volume": 175572755736.0, "version_downloads": 147.0, "downloads": 147.0, "version_volume": 175572755736.0 }, "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'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>", "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" } ] } }
All versions | This version | |
---|---|---|
Views | 1,140 | 1,140 |
Downloads | 147 | 147 |
Data volume | 175.6 GB | 175.6 GB |
Unique views | 1,010 | 1,010 |
Unique downloads | 129 | 129 |