Nitric oxide binding to ferric cytochrome P450: A computational study

The interaction between nitric oxide (NO) and the active site of ferric cytochrome P450 was studied by means of density functional theory (DFT), at the generalized gradient approximation level, and of the SAM1 semiempirical method. The electrostatic effects of the protein environment were included i...

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Detalles Bibliográficos
Autores principales: Scherlis, D.A., Cymeryng, C.B., Estrin, D.A.
Formato: JOUR
Materias:
cytochrome P450
nitric oxide
ferric ion
protein
water
article
catalysis
chemical binding
electron transport
enzyme active site
enzyme binding
geometry
quantum chemistry
thermodynamics
binding site
chemical model
chemistry
computer simulation
conformation
drug antagonism
metabolism
X ray crystallography
Binding Sites
Computer Simulation
Crystallography, X-Ray
Cytochrome P-450 Enzyme System
Ferric Compounds
Models, Chemical
Molecular Conformation
Nitric Oxide
Proteins
Thermodynamics
Water
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00201669_v39_n11_p2352_Scherlis
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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