Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C-H Hydroxylation of Camphor by Cytochrome P450cam: Theory Supports a Two-State Rebound Mechanism

Journal of the American Chemical Society

Volumn 126, Issue 12, 2004, Pages 4017-4034

  Schöneboom, Jan C ^a   Cohen, Shimrit ^b   Lin, Hai ^a   Shaik, Sason ^b   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; ELECTRONIC STRUCTURE; POLARIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

ENERGY PROFILE; MOLECULAR MECHANICS;

QUANTUM THEORY;

CAMPHOR; CARBON; CYTOCHROME P450; HYDROGEN; IRON COMPLEX; PROTEIN; RADICAL; SOLVENT;

ARTICLE; CATALYSIS; CHARMM FORCE FIELD; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTRONICS; ENERGY; FORCE; GAS; GEOMETRY; HYDROXYLATION; METABOLITE; MOLECULAR MECHANICS; MOLECULAR MODEL; MOLECULAR STABILITY; POLARIZATION; QUANTUM MECHANICS; REACTION ANALYSIS; REACTION INTERMEDIATE; STEREOSPECIFICITY; STRUCTURE ANALYSIS; THEORETICAL STUDY;

CAMPHOR; CAMPHOR 5-MONOOXYGENASE; ENERGY TRANSFER; HYDROGEN BONDING; HYDROXYLATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXYGEN; QUANTUM THEORY;

EID: 12144287949     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039847w     Document Type: Article

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