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AMCS/PICS Colloquium

Friday, October 21, 2016 - 2:00pm

Lillian Chong

Professor of Chemistry, University of Pittsburgh

Location

University of Pennsylvania

Towne 337

 

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 binding processes in the generation of pathways and calculation of rate constants.