The experimentally elusive oxidant of cytochrome P450: A theoretical "trapping" defining more closely the "real" species

Authors
Ogliaro, FO de Visser, SR Cohen, S Kaneti, J Shaik, S
Citation
Fo. Ogliaro et al., The experimentally elusive oxidant of cytochrome P450: A theoretical "trapping" defining more closely the "real" species, CHEMBIOCHEM, 2(11), 2001, pp. 848
Citations number
21
Categorie Soggetti
Chemistry & Analysis
Journal title
CHEMBIOCHEM
ISSN journal
14394227 → ACNP
Volume
2
Issue
11
Year of publication
2001
Database
ISI
SICI code
1439-4227(20011105)2:11<848:TEEOOC>2.0.ZU;2-A
Abstract
Just like a chameleon changes color, a model of cytochrome P450 compound I (1) adapts its electronic and geometric features to the protein environment which accommodates it. The electronic ground state of 1 is assigned by qua ntum chemical calculations as an antiferromagnetic (2)A(2u), state.