Abstract
The chapter starts with a brief review of quantum mechanical/molecular mechanical (QM/MM) theory covering both the basic methodological aspects and practical issues. Thereafter, selected QM/MM applications are presented that address the structure and reactivity of cytochrome P450 (CYP) enzymes. Topics include the properties of the reactive iron-oxo species (Compound I), the mechanism of its formation from its precursor (Compound 0) in the wild-type enzyme (CYP101) and in some T252X mutants (competition between coupling and uncoupling), the mechanism of the formation of staurosporine from chromopyrrolic acid in CYP StaP, the mechanism of dopamine formation in CYP2D6, and the regulation of the catalytic cycle by the reductase. These case studies highlight the merits of QM/MM investigations for understanding the structure and reactivity of CYP enzymes.
Published Version
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