Extensive Evaluation of Weighted Ensemble Strategies for Calculating Rate Constants and Binding Affinities of Molecular Association/Dissociation Processes
A. Pratt, E. Suarez, D. Zuckerman, L. Chong
This study evaluates weighted ensemble strategies for calculating molecular association/dissociation rate constants and binding affinities, finding that heavy-weight simulations are most efficient when states are predefined.
bioRxiv · Jun 14, 2019 · PreprintBiophysics