Cytochrome P450CAM enzymatic catalysis cycle: A quantum mechanics/molecular mechanics study

Journal of the American Chemical Society

Volumn 126, Issue 27, 2004, Pages 8501-8508

  Guallar, Victor ^a,b   Friesner, Richard A ^a  

^a Columbia University ^*  (United States)

^b WASHINGTON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ELECTRONS; FREE ENERGY; OXYGEN; PROTONS; QUANTUM THEORY;

LOW-SPIN STATES; MOLECULAR MECHANICS;

ENZYMES;

CAMPHOR; CYTOCHROME P450; HEME; HYDROGEN; OXIDOREDUCTASE; OXYGEN; PUTIDAREDOXIN;

ARTICLE; CATALYSIS; ELECTRON; ENERGY; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME SUBSTRATE; HYDROXYLATION; MOLECULAR DYNAMICS; QUANTUM MECHANICS;

CAMPHOR; CAMPHOR 5-MONOOXYGENASE; CATALYSIS; FERRIC COMPOUNDS; HYDROXYLATION; MODELS, MOLECULAR; QUANTUM THEORY; SUPEROXIDES;

EID: 3142761726     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja036123b     Document Type: Article

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48. While correcting the proofs, a QM/MM study by Shaik et al. (J. Am. Chem. Soc. 2004, 126, 4017-4034) has questioned the role of the heme carboxylic groups in the hydrogen abstraction. Work in progress in our lab further confirms our initial results (manuscript in preparation). We are also working with Prof. Shaik and Prof. Thiel to address the different results observed by the two groups.