Article
Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidase.
The journal of physical chemistry. A - 29 Oct 2009
Lai Wenzhen, Chen Hui, Cho Kyung-Bin, Shaik Sason
Abstract excerpt
This paper investigates the enzyme chloroperoxidase (CPO) by means of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations. The effects of anionic substrate, protein environment, and proximal ligand mutation on the high-valent iron-oxo species, compound I (Cpd I), and the ferric hydroperoxide complex, compound 0 (Cpd 0), are studied. The results indicate that the presence of an anionic substrate...
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