Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

A theoretical perspective on the structure and mechanisms of cytochrome P450 enzymes is given. Theoretical analyses based on quantum mechanical and hybrid quantum mechanical/molecular mechanical methods that allow the study of the active species in their native protein environment are discussed. Furthermore, a brief summary of the available theoretical methods is presented as well as the various species in the catalytic cycle and the principal mechanisms by which the enzyme transfers oxygen to the organic substrates.