"Hybrid Potential Simulation Methods for Studying Enzyme Catalysis"
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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.