Department of Chemistry at the University of Pittsburgh
We are a collaborative group of people who work at the interface of chemistry, physics, and biology to explore the role of dynamics and kinetics in the function of biomolecules. We focus on the development and application of advanced simulation methods to generate atomistic views of rare events in biology (e.g., protein binding and large-scale transitions in proteins). We also develop simulation strategies for rational enhancement of protein switching kinetics. We are the primary developers of the WESTPA software for weighted ensemble simulations of rare events and implicitly polarized AMBER force fields (ff15ipq/ff15ipq-m).