Density functional study on geometry and electronic structure of nitrile hydratase active site model

International Journal of Quantum Chemistry

Volumn 90, Issue 3, 2002, Pages 1174-1187

  Nowak, W ^a,b,c   Ohtsuka, Y ^a   Hasegawa, J ^a   Nakatsuji, H ^a  

^a KYOTO UNIVERSITY   (Japan)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^c Institute of Physics   (Poland)

Author keywords

B3LYP; DFT; Enzyme catalysis; Ferric complexes; Oxygen claw setting

Indexed keywords

CATALYTIC CYCLE;

CATALYST ACTIVITY; COMPLEXATION; ELECTRONIC STRUCTURE; ENZYMES; OXIDATION; PHOTODISSOCIATION; POLYPEPTIDES; PROBABILITY DENSITY FUNCTION;

NITROGEN COMPOUNDS;

EID: 0037027431     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10332     Document Type: Article

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