
Kolloquium Lillian T. Chong: Weighted ensemble simulations of long-timescale dynamics (Sonstige Veranstaltung | Online)
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 […]