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IJMS | Free Full-Text | Quantum Mechanics/Molecular Mechanics ...

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IJMS | Free Full-Text | Quantum Mechanics/Molecular Mechanics ...

The cytochromes P450 are drug metabolizing enzymes in the body that typically react with substrates through a monoxygenation reaction. During the catalytic cycle two reduction and protonation steps generate a high-valent iron (IV)-oxo heme cation radical species called Compound I. However, with sufficient reduction equivalents present, the catalytic cycle should be able to continue to the reduced species of Compound I, called Compound II, rath...

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