Video/Audio Open Access
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:
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8-8:30: Martin Amezcua/David Mobley: Overview of results and analysis
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8:30-8:55: Jay Ponder, Washington University in St. Louis, “AMOEBA Force Field Results for the SAMPL7 Host-Guest Challenge”
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8:55-9:10: Yuriy Khalak, Max Planck Institute for Biophysical Chemistry (Göttingen), “Non-Equilibrium Absolute Free Energy Calculations for Cyclodextrin Host-Guest Systems”
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9:10-9:35: Yigitkan Eken, Michigan State University, ”Accuracy of MM/PBSA and MM/GBSA methods on SAMPL7 Host-Guest Binding Prediction”
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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”
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10:00-10:20: Lyle Isaacs, Maryland, “SAMPL7-TrimerTrip Overview”/Q&A
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10:20-10:40: Bruce Gibb, Tulane, OctaAcid highlights/Q&A
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10:40-10:55: Katy Kellett, formerly UCSD, CD derivatives highlights/Q&A
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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”
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11:10-11:40 open discussion/follow-ups/lessons learned
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11:40-11:45: Set timeframe for paper submissions
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zoom_0.mp4
md5:de11a4fbac34d1c67d07d8a9f1f80177 |
1.2 GB | Download |
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| Views | 1,219 | 1,219 |
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| Data volume | 204.2 GB | 204.2 GB |
| Unique views | 1,085 | 1,085 |
| Unique downloads | 150 | 150 |
- Publication date:
- February 19, 2020
- DOI:
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- Keyword(s):
- SAMPL challenge host-guest binding supramolecular chemistry binding free energy binding affinity
- Communities:
- License (for files):
- Creative Commons Attribution 4.0 International