Cover Image
QR Code

Toward Identification of the Compound I Reactive intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPA and Mössbauer Parameters.

Quantum mechanical/molecular mechanical (QM/MM) methods have been used in conjunction with density functional theory (DFT) and correlated ab initio methods to predict the electron paramagnetic resonance (EPR) and Mössbauer (MB) properties of Compound I in P450. For calibration purposes, a small Fe(I...

Full description

Published in:Journal of the American Chemical Society Vol. 127; no. 16; pp. 5840 - 5854
Main Authors: Schöneboom, Jan C., Neese, Frank, Thiel, Walter
Format: Article
Published: American Chemical Society 4/27/2005
Subjects:
Density functionals
Electron paramagnetic resonance
Functional analysis
Magnetic resonance
Atoms
Chemistry
Online Access:View this record in EBSCOhost

Internet

View this record in EBSCOhost