Nature of the Fe-O Bonding in Oxy-Myoglobin: Effect of the Protein.

The nature of the Fe-O bonding in oxy-myoglobin was probed by theoretical calculations: (a) QM/MM (hybrid quantum mechanical/molecular mechanical) calculations using DFT/MM and CASSCF/MM methods and (b) gas-phase calculations using DFT (density functional theory) and CASSCF (complete active space se...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 44; pp. 14778 - 14791
Autores principales:	Chen, Hui, Ikeda-Saito, Masao, Shaik, Sason
Formato:	Artículo
Publicado:	American Chemical Society 11/5/2008
Materias:	Myoglobin Proteins Quantum theory Density functionals Charge exchange
Acceso en línea:	Ver este registro en EBSCOhost