Title : Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450.

Pub. Date : 2012 Feb 14

PMID : 26596595






1 Functional Relationships(s)
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1 Application of the LOC scheme to the rate-determining hydrogen atom transfer step in substrate hydroxylation by cytochrome P450 shows that this approach is able to correct the B3LYP barriers in comparison to recent kinetics experiments. Hydrogen cytochrome P450 family 4 subfamily F member 3 Homo sapiens