Prediction of activation energies for aromatic oxidation by cytochrome P450

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 13058-13065

  Rydberg, Patrik ^a   Ryde, Ulf ^b   Olsen, Lars ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ACCESSIBLE SURFACE AREAS; AROMATIC OXIDATIONS; B3LYP CALCULATIONS; BASIS SETS; BOND DISSOCIATION ENERGIES; EXPERIMENTAL DATUMS; MEAN ABSOLUTE DEVIATIONS; METHOXY; REACTIVE SITES; SEMIEMPIRICAL; SPIN DENSITIES; TETRAHEDRAL INTERMEDIATES;

AROMATIC COMPOUNDS; CHEMICAL ACTIVATION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; OXIDATION;

ACTIVATION ENERGY;

BENZENE; CYTOCHROME P450; FREE RADICAL;

ALGORITHM; ARTICLE; BINDING SITE; CALORIMETRY; CHEMISTRY; ENZYME ACTIVATION; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HYDROGEN BOND; METABOLISM; OXIDATION REDUCTION REACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; REGRESSION ANALYSIS; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; BENZENE; BINDING SITES; CALORIMETRY; CATALYTIC DOMAIN; CYTOCHROME P-450 ENZYME SYSTEM; ENZYME ACTIVATION; FREE RADICALS; HYDROGEN BONDING; LEAST-SQUARES ANALYSIS; MODELS, THEORETICAL; OXIDATION-REDUCTION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 58149166592     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803854v     Document Type: Article

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