Combined quantum mechanical and molecular mechanical reaction pathway calculation for aromatic hydroxylation by p-hydroxybenzoate-3-hydroxylase

Journal of Molecular Graphics and Modelling

Volumn 17, Issue 3-4, 1999, Pages 163-175

  Ridder, Lars ^a   Mulholland, Adrian J ^b   Rietjens, Ivonne M C M ^a   Vervoort, Jacques ^a  

^a WAGENINGEN UNIVERSITY   (Netherlands)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Cofactor activation; Electrophilic aromatic substitution; PHBH; QM MM; Substrate activation

Indexed keywords

4 HYDROXYBENZOATE 3 MONOOXYGENASE; 4 HYDROXYBENZOIC ACID; CARBONYL DERIVATIVE; COMPLEMENT COMPONENT C4A; HYDROXYL GROUP; OXYGEN; PEROXIDE; PROLINE DERIVATIVE; RIBOFLAVIN DERIVATIVE; WATER;

ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL BOND; CONTROLLED STUDY; CRYSTAL STRUCTURE; ELECTRICITY; ENERGY CONSUMPTION; ENZYME MECHANISM; ENZYME SUBSTRATE COMPLEX; HYDROGEN BOND; HYDROPHILICITY; HYDROXYLATION; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS;

4-HYDROXYBENZOATE-3-MONOOXYGENASE; BINDING SITES; COMPUTER GRAPHICS; HYDROXYLATION; MODELS, MOLECULAR; PARABENS; PROTEIN CONFORMATION; QUANTUM THEORY;

EID: 0033512919     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(99)00027-3     Document Type: Article

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