"The Art of Possibility: Weighted Ensembles of Trajectories"
Lillian T. Chong, Associate Professor, Department of Chemistry, University of Pittsburgh
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.
Originally published at biophysics.nd.edu.