Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

@inproceedings{Lonsdale2010InclusionOD,
  title={Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions},
  author={Richard Lonsdale and Jeremy N. Harvey and Adrian J. Mulholland},
  year={2010}
}
Prediction of cytochrome P450 reactivity is of great importance to the development of new medicinal compounds. Density functional theory (DFT) has proven itself as a useful tool in the characterization of the elusive reactive species, compound I, and of the mechanisms of substrate oxidation. B3LYP is the most widely used density functional in the study of P450s; however, a major drawback of B3LYP is its inaccurate treatment of dispersion, leading to discrepancies between experiment and theory… CONTINUE READING

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