"Hybrid Potential Simulation Methods for Studying Enzyme Catalysis"

An important goal of computational and theoretical biochemistry is helping elucidate how enzymes achieve their catalytic efficiency. The differing length and time scales of processes that contribute to catalysis, however, makes this a challenging task for molecular simulation techniques. An approach that has proved particularly powerful for the investigation of the chemical steps in enzymatic and other condensed phase reaction processes is the use of hybrid quantum chemical and molecular mechanical potentials. This talk will describe the types of hybrid potentials developed and implemented in the author's group and illustrate their use by a presentation of some recent applications to a variety of enzyme systems.