REFRAMING WHAT IS FEASIBLE FOR MD - WEIGHTED ENSEMBLE SIMULATIONS OF PROTEIN BINDING AND SARS-COV-2 SPIKE ACTIVATION

The weighted ensemble (WE) path sampling strategy has helped transform what is feasible for molecular dynamics and related simulations. Highlights include atomistic simulations of rare events such as protein-ligand (un)binding, drug permeation of membranes, and the large-scale opening of the SARS-CoV-2 spike protein. I will present our recent applications of the WE strategy and ongoing challenges.