Colloquium Lillian T. Chong: Weighted ensemble simulations of long-timescale dynamics: From chemical reactions to SARS-CoV-2

By Lillian Chong, Department of Chemistry, University of Pittsburgh, USA

The weighted ensemble (WE) path sampling strategy orchestrates multiple simulations in parallel with rigorous statistical resampling at fixed time intervals to maintain rigorous kinetics. WE simulations can be orders of magnitude more efficient than standard simulations in generating unbiased, atomically detailed pathways for rare events such as large conformational transitions in proteins and protein binding processes. The WE strategy can be applied at any scale with any type of stochastic dynamics engine – from ab initio simulations to cell-scale simulations and beyond. I will present our recent applications of the WE strategy as well as challenges that remain in tackling long-timescale kinetics.

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