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Homology modeling and substrate binding study of human CYP2C9 enzyme
The CYP2C subfamily of human liver P450 isozymes is of major importance in drug metabolism. The most abundant 2C isozyme, CYP2C9, regioselectively hydroxylates a wide variety of substrates. A majorExpand
An empirical valence bond model for constructing global potential energy surfaces for chemical reactions of polyatomic molecular systems
An empirical valence bond (EVB) model is proposed for constructing reactive potential energy surfaces of polyatomic molecular systems. Specifically, it is shown how the exchange potential V{subExpand
Theoretical studies of the oxidation of N- and S-containing compounds by cytochrome P450
Many xenobiotics containing N or S heteroatoms are metabolized by the cytochrome P450s, leading to a variety of products which can be toxic, carcinogenic, or detoxifying. Thus, it is important to tryExpand
An analysis of the infrared and Raman spectra of the formic acid dimer (HCOOH)2
Ab initio molecular quantum mechanical methods have been used to study the formic acid dimer and several isotopomers. Structures and harmonic vibrational frequencies have been predicted for theExpand
Classical trajectory studies of the molecular dissociation dynamics of formaldehyde: H2CO→H2+CO
Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (S0). Global potential‐energy surfaces wereExpand
A diabatic reaction path Hamiltonian
A reaction path Hamiltonian is constructed that is based on a straight‐line, least motion path that interpolates linearly between equilibrium reactant and product geometries of the molecular system.Expand
Molecular dynamics simulations of phenylimidazole inhibitor complexes of cytochrome P450cam
Molecular dynamics simulations have been performed on three phenylimidazole inhibitor complexes ofP450cam, utilizing the X-ray structures and the AMBER suite of programs. Compared to theirExpand
Binding of flexible ligands to proteins: Valproic acid and its interaction with cytochrome P450cam
A combined theoretical and experimental study of the binding and interaction of valproic acid (VPA) with the bacterial cytochrome P450cam enzyme and the determination of regio- and stereoselectiveExpand
In this study, the substrate binding sites and mode of binding of benzhydroxamic acid (BHA) in the low-spin cyanide-ligated form of horseradish peroxidase isoenzyme C (HRP-C) have been identified andExpand