Concepedia

Computational Models for Cytochrome P450: A Predictive Electronic Model for Aromatic Oxidation and Hydrogen Atom Abstraction

Jeffrey P. Jones, Michael M. Mysinger, Kenneth R. Korzekwa

Drug Metabolism and Disposition · 2002 · 121 citations · 29 references

DOI

Concepts

References

29

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

, , +10

Mechanism of Oxidative Amine Dealkylation of Substituted N,N-Dimethylanilines by Cytochrome P-450: Application of Isotope Effect Profiles

S. Kärki, Joseph P. Dinnocenzo, Jeffrey P. Jones et al. · Journal of the American Chemical Society · 1995 · 155 citations

, , +13

Regioselectivity in the cytochromes P-450: Control by protein constraints and by chemical reactivities

Ronald E. White, Mary-Beth McCarthy, Karen D. Egeberg et al. · Archives of Biochemistry and Biophysics · 1984 · 142 citations

, , +16

Stereochemical dynamics of aliphatic hydroxylation by cytochrome P-450

Ronald E. White, J. Philip Miller, Leonard Favreau et al. · Journal of the American Chemical Society · 1986 · 140 citations

, , +10

Theoretical studies on cytochrome P-450 mediated hydroxylation: a predictive model for hydrogen atom abstractions

Kenneth R. Korzekwa, Jeffery P. Jones, James R. Gillette · Journal of the American Chemical Society · 1990 · 139 citations

, , +17