Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: A QM/MM study of its EPR and mössbauer parameters

Journal of the American Chemical Society

Volumn 127, Issue 16, 2005, Pages 5840-5853

  Schöneboom, Jan C ^a   Neese, Frank ^b   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; GROUND STATE; IRON OXIDES; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; PROTEINS; QUANTUM THEORY;

LIGANDS; MOLECULAR MECHANICAL (MM) METHODS; QUANTUM MECHANICAL (QM) METHODS; ZERO FIELD SPLITTING (ZFS);

MOLECULAR DYNAMICS;

1,4,8,11 TETRAMETHYL 1,4,8,11 TETRAAZACYCLOTETRADECANE; ALKANE DERIVATIVE; CAMPHOR 5 MONOOXYGENASE; CATION; PORPHYRIN DERIVATIVE; RADICAL; TETRAMESITYLPORPHYRIN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANISOTROPY; ARTICLE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; MOLECULAR MECHANICS; MOLECULAR MODEL; MOSSBAUER SPECTROSCOPY; QUANTUM MECHANICS; ROOM TEMPERATURE;

CYTOCHROME P-450 ENZYME SYSTEM; ELECTRON SPIN RESONANCE SPECTROSCOPY; IRON; IRON COMPOUNDS; METALLOPORPHYRINS; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROSCOPY, MOSSBAUER;

EID: 17744364713     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0424732     Document Type: Article

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