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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 1: Modern developments in multiphysics materials simulations I

SYMS 1.5: Hauptvortrag

Donnerstag, 28. Februar 2008, 16:00–16:30, A 151

QM/MM Studies of Biosystems — •Walter Thiel — Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany

In recent years, it has become possible to model chemical reactions in large biomolecules using combined quantum mechanical / molecular mechanical (QM/MM) methods. After a general outline of the theoretical background and the chosen strategy, the lecture will describe some of our recent work on biocatalysis by enzymes, in particular p-hydroxybenzoate hydroxylase (PHBH) and cytochrome P450cam. In the case of PHBH, the focus will be on methodological advances in multiscale QM/MM approaches, while P450cam will serve as an example of the chemical insights that can be provided by QM/MM calculations. The comparison between the QM/MM results for the enzyme and the QM results for gas-phase model systems allows us to assess the role of the protein environment and to gain an improved mechanistic understanding of enzymatic reactions.