Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session Y26: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning IV

Focus Live

Show Abstracts

Sponsoring Units: DCP
Chair: Pratyush Tiwary, Univ of Maryland, College Park; Steffen Wolff, University of Freiburg

Friday, March 19, 2021 11:30AM - 12:06PM Live		Y26.00001: Rare Event Kinetics of Ion Pairing in Solution Invited Speaker: Gregory Schenter
Friday, March 19, 2021 12:06PM - 12:18PM Live		Y26.00002: An efficient approach to computing drug-target residence times by combining enhanced sampling methods Dmitry Lupyan, Davide Braduardi, Pratyush Tiwary, Zachary Smith, Goran Krilov
Friday, March 19, 2021 12:18PM - 12:30PM Live		Y26.00003: Thermodynamic insight into the mechanism of NaCl nucleation from solution Pelin Su Bulutoglu, Moussa Boukerche, Nandkishor K. Nere, Doraiswami Ramkrishna
Friday, March 19, 2021 12:30PM - 12:42PM Live		Y26.00004: Enhanced sampling of structural phase transformations using a neural network based path collective variable Yanyan Liang, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Friday, March 19, 2021 12:42PM - 1:18PM Live		Y26.00005: Path probability ratios for Langevin dynamics – exact and approximate Invited Speaker: Bettina Keller
Friday, March 19, 2021 1:18PM - 1:30PM Live		Y26.00006: Assessing Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis Francois Sicard, Vladimir Koskin, Alessia Annibale, Edina Rosta
Friday, March 19, 2021 1:30PM - 1:42PM Live		Y26.00007: The role of solvent diffusion on the thermal desolvation and polymorphic transformation of a pharmaceutical solvate: experimental kinetics and multiscale modelling Ioannis Vasilopoulos, Jan Heyda, Jan Rohlíček, Eliška Skorepová, Vítek Zvoníček, Miroslav Šoóš
Friday, March 19, 2021 1:42PM - 1:54PM Live		Y26.00008: Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems Foulon Lionel, Anne Hemeryck, Marie Brut, Georges Landa
Friday, March 19, 2021 1:54PM - 2:06PM Live		Y26.00009: Effect of non-soluble gases on the evaporation of water in extreme hydrophobic confinement Antonio Tinti, Gaia Camisasca, Alberto Giacomello
Friday, March 19, 2021 2:06PM - 2:18PM Live		Y26.00010: Target finding in fibrous biological environments David Gomez, Eial Teomy, Ayelet Lesman, Yair Shokef
Friday, March 19, 2021 2:18PM - 2:30PM Live		Y26.00011: Free energy landscapes and transition rates of dynamic properties of Au₄ neutral and charged clusters at finite temperature Jiale Shi, Francois Gygi, Jonathan Whitmer

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Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session Index

Session Y26: Predicting Rare Event Kinetics in Complex Systems with Theory, Simulations and Machine Learning IV

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