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AMCS Colloquium: Dr. Lillian Chong (Pittsburgh)

Friday, October 21, 2016 - 2:00pm to 3:00pm

Towne 337

Speaker: Lillian Chong, Professor of Physics at the University of Pittsburgh

Title: Molecular Simulation of Protien Binding Pathways and Kinetics

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