[ASAP] QM/MM Study of the Metabolic Oxidation of 6′,7′-Dihydroxybergamottin Catalyzed by Human CYP3A4: Preferential Formation of the γ-Ketoenal Product in Mechanism-Based Inactivation

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Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.5c00259
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