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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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<oai_dc:dc xmlns:dc="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <dc:creator>David L. Mobley</dc:creator>
  <dc:creator>Martin Amezcua</dc:creator>
  <dc:creator>Jay Ponder</dc:creator>
  <dc:creator>Yuriy Khalak</dc:creator>
  <dc:creator>Yigitkan Eken</dc:creator>
  <dc:creator>Nuno Almeida</dc:creator>
  <dc:creator>Lyle Isaacs</dc:creator>
  <dc:creator>Bruce Gibb</dc:creator>
  <dc:creator>Katy Kellett</dc:creator>
  <dc:creator>Dylan Serrilon</dc:creator>
  <dc:description>This SAMPL7 virtual workshop goes over preliminary results and analysis of the SAMPL7 host-guest challenge ( 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:


	8-8:30: Martin Amezcua/David Mobley: Overview of results and analysis
	8:30-8:55: Jay Ponder, Washington University in St. Louis, “AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge”
	8:55-9:10: Yuriy Khalak, Max Planck Institute for Biophysical Chemistry (Göttingen), “Non-Equilibrium Absolute Free Energy Calculations for Cyclodextrin Host-Guest Systems”
	9:10-9:35: Yigitkan Eken, Michigan State University, ”Accuracy of MM/PBSA and MM/GBSA methods on SAMPL7 Host-Guest Binding Prediction”
	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”
	10:00-10:20: Lyle Isaacs, Maryland, “SAMPL7-TrimerTrip Overview”/Q&amp;A
	10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&amp;A
	10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&amp;A
	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”
	11:10-11:40 open discussion/follow-ups/lessons learned
	11:40-11:45: Set timeframe for paper submissions
  <dc:subject>SAMPL challenge</dc:subject>
  <dc:subject>host-guest binding</dc:subject>
  <dc:subject>supramolecular chemistry</dc:subject>
  <dc:subject>binding free energy</dc:subject>
  <dc:subject>binding affinity</dc:subject>
  <dc:title>The SAMPL7 Host-Guest Challenge Virtual Workshop</dc:title>
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