APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021;
Virtual; Time Zone: Central Daylight Time, USA
Session Index
Session P25: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning II
Focus Session
Live
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Show Abstracts |
Sponsoring Units: DCP
Chair: Matteo Salvalaglio, University College London; Andrew Ferguson, University of Chicago
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Wednesday, March 17, 2021
3:00PM - 3:36PM
Live
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P25.00001: Incorporating rate constants as kinetic constraints in molecular dynamics simulations
Invited Speaker:
Peter Bolhuis
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Wednesday, March 17, 2021
3:36PM - 3:48PM
Live
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P25.00002: Kinetics and Free Energy of Protein-Ligand Interaction Using Weighted Ensemble Milestoning (WEM)
Dhiman Ray, Trevor Gokey, David L. Mobley, Ioan Andricioaei
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Wednesday, March 17, 2021
3:48PM - 4:00PM
Live
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P25.00003: Direct calculation of kinetics from free energy surfaces
Kristof Bal
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Wednesday, March 17, 2021
4:00PM - 4:12PM
Live
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P25.00004: Metadynamics of Paths
Davide Mandelli, Barak Hirshberg, Michele Parrinello
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Wednesday, March 17, 2021
4:12PM - 4:24PM
Live
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P25.00005: Accurate prediction of absolute molecular process rates on multisecond time scales
Steffen Wolf, Benjamin Lickert, Simon Bray, Gerhard Stock
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Wednesday, March 17, 2021
4:24PM - 4:36PM
Live
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P25.00006: Square Root Approximation of the Infinitesimal Generator for Molecular Systems
Luca Donati, Marcus Weber, Bettina Keller
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Wednesday, March 17, 2021
4:36PM - 5:12PM
Live
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P25.00007: Adaptive sampling for rare-event kinetics
Cecilia Clementi
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Wednesday, March 17, 2021
5:12PM - 5:24PM
Live
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P25.00008: Switching Channels in TPS: Rare events within rare events
David Swenson
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Wednesday, March 17, 2021
5:24PM - 5:36PM
Live
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P25.00009: Unbiased trajectory-based estimation of stationary distributions and splitting probabilities
John Russo, David Aristoff, Gideon Simpson, Jeremy Copperman, Daniel Zuckerman
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Wednesday, March 17, 2021
5:36PM - 5:48PM
Live
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P25.00010: Accelerated estimation of long-timescale kinetics from weighted ensemble simulation via non-Markovian "microbin" analysis.
Jeremy Copperman, Daniel Zuckerman
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