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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

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:

 

  • 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&A

  • 10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&A

  • 10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&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

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