Molecular Simulations of Enzyme Catalysis

par Martin Field (Laboratoire de Dynamique Moleculaire, Institut de Biologie Structurale, Grenoble)

lundi 16 nov. 2009, 14:00 → 15:00 Europe/Paris

Salle du Semnoz (LAPTH)

An important goal of computational and theoretical biochemistry is helping elucidate how enzymes achieve their catalytic efficiency. The extended nature of such systems, however, makes this a challenging task for simulation techniques. An approach that has proved particularly powerful for the investigation of enzymatic and other condensed phase reaction processes is the use of hybrid quantum mechanical and molecular mechanical potentials. This talk will highlight recent methodological developments aimed at increasing the precision and the utility of the hybrid potentials employed in the author's group. These improvements will be illustrated by a discussion of their application to specific enzyme systems.