Abstract
This chapter describes computational strategies for investigating the species in the catalytic cycle of the enzyme cytochrome P450, and the mechanisms of its main processes: alkane hydroxylation, alkene epoxidation, arene hydroxylation, and sulfoxidation. The methods reviewed are molecular mechanical (MM)-based approaches (used e.g., to study substrate docking), quantum mechanical (QM) and QM/MM calculations (used to study electronic structure and mechanism).
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