17.15 Uhr im Seminarraum 1.27 Von-Danckelmann-Platz 4, 06120 Halle
University of Pittsburgh, Department of Chemistry
“Enhanced Sampling of Pathways and Kinetics of Rare Events using Weighted Ensembles of Trajectories”
Abstract:
The weighted ensemble (WE) path sampling strategy orchestrates quasi-independent parallel simulations that are run with intermittent communication to enhance sampling of rare events such as protein conformational changes, folding, and binding. Trajectories are pruned or replicated in a way that encourages sampling of under-explored regions without biasing the dynamics. I will present recent advances in both WE methodology and software along with applications to protein folding and binding processes in the generation of pathways, free energy landscapes, and rate constants.
