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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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Published in:Journal of the American Chemical Society Vol. 130; no. 44; pp. 14778 - 14791
Main Authors: Chen, Hui, Ikeda-Saito, Masao, Shaik, Sason
Format: Article
Published: American Chemical Society 11/5/2008
Subjects:
Myoglobin
Proteins
Quantum theory
Density functionals
Charge exchange
Online Access:View this record in EBSCOhost

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