Title : Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions.

Pub. Date : 2012 Nov 13

PMID : 26605619






1 Functional Relationships(s)
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1 The hydrogen abstraction from camphor, and hydrogen abstraction and C-O addition of cyclohexene and propene by P450cam have been modeled, along with the addition of benzene to Compound I in CYP2C9, at the B3LYP-D2/CHARMM27 level of theory. Camphor cytochrome P450 family 2 subfamily C member 9 Homo sapiens