Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

Geometry optimizations for several spin states of the iron(III)-S-methyl-porphyrin complex, the iron(III)-oxo-S-methyl-porphyrin complex and the respective anions were performed in order to examine models for intermediates in the oxidative cycle of cytochrome P450. The aim of this study was to obtai...

Full description

Bibliographic Details
Published in:Journal of Computer-Aided Molecular Design : Incorporating Perspectives in Drug Discovery and Design, Vol. 12, No. 2 (1998), p. 183-193
Main Author: de Groot, J.
Other Involved Persons: Havenith, W.A. ; Vinkers, Maarten ; Zwaans, Renate ; Vermeulen, P.E. ; van Lenthe, H.
Format: electronic Article
Language:English
ISSN:1573-4951
Physical Description:Online-Ressource
DOI:10.1023/A:1007971918536
Subjects:
QR Code: Show QR Code