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'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000ngm##2200000uu#4500</leader> <datafield tag="041" ind1=" " ind2=" "> <subfield code="a">eng</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">SAMPL challenge</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">host-guest binding</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">supramolecular chemistry</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">binding free energy</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">binding affinity</subfield> </datafield> <controlfield tag="005">20200219005725.0</controlfield> <controlfield tag="001">3674155</controlfield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of California, Irvine</subfield> <subfield code="a">Martin Amezcua</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">Washington University in St. Louis</subfield> <subfield code="a">Jay Ponder</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">Max Planck Institute for Biophysical Chemistry</subfield> <subfield code="a">Yuriy Khalak</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">Michigan State University</subfield> <subfield code="a">Yigitkan Eken</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">Michigan State University</subfield> <subfield code="a">Nuno Almeida</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of Maryland</subfield> <subfield code="a">Lyle Isaacs</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">Tulane University</subfield> <subfield code="a">Bruce Gibb</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of California, San Diego</subfield> <subfield code="a">Katy Kellett</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of Barcelona</subfield> <subfield code="a">Dylan Serrilon</subfield> </datafield> <datafield tag="856" ind1="4" ind2=" "> <subfield code="s">1194372488</subfield> <subfield code="z">md5:de11a4fbac34d1c67d07d8a9f1f80177</subfield> <subfield code="u">https://zenodo.org/record/3674155/files/zoom_0.mp4</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">open</subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2020-02-19</subfield> </datafield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="p">user-sampl</subfield> <subfield code="o">oai:zenodo.org:3674155</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="u">University of California, Irvine</subfield> <subfield code="0">(orcid)0000-0002-1083-5533</subfield> <subfield code="a">David L. Mobley</subfield> </datafield> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">The SAMPL7 Host-Guest Challenge Virtual Workshop</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">user-sampl</subfield> </datafield> <datafield tag="540" ind1=" " ind2=" "> <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield> <subfield code="a">Creative Commons Attribution 4.0 International</subfield> </datafield> <datafield tag="650" ind1="1" ind2="7"> <subfield code="a">cc-by</subfield> <subfield code="2">opendefinition.org</subfield> </datafield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a"><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></subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="n">doi</subfield> <subfield code="i">isVersionOf</subfield> <subfield code="a">10.5281/zenodo.3674154</subfield> </datafield> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.5281/zenodo.3674155</subfield> <subfield code="2">doi</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">video</subfield> </datafield> </record>
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