Seminar

Study of the Reaction Mechanism of Malate Dehydrogenase by Computer Simulation

Professor Paul Bash
Math & Computer Science Division
Argonne National Laboratory

Monday, May 5, 1997
3:00 pm
3269 Beckman Institute

A systematic procedure will be outlined for the development of model Hamiltonians for the study of condensed phase chemical reactions. This process is used to study the reaction mechanism in malate dehydrogenase. The results of the simulations suggested a specific order for the proton and hydride transfers in malate dehydrogenase, which are consistent with recent biochemical experiments. Further analysis identifies the global and specific environmental effects that give this enzyme its specific catalytic properties.

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