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...

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Publicado en:	Journal of the American Chemical Society Vol. 127; no. 16; pp. 5840 - 5854
Autores principales:	Schöneboom, Jan C., Neese, Frank, Thiel, Walter
Formato:	Artículo
Publicado:	American Chemical Society 4/27/2005
Materias:	Density functionals Electron paramagnetic resonance Functional analysis Magnetic resonance Atoms Chemistry
Acceso en línea:	Ver este registro en EBSCOhost