A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism

Authors :: Metz, Sebastian
Thiel, Walter
Source :: Journal of the American Chemical Society. Oct 21, 2009, Vol. 131 Issue 41, 14885-14902
Publication Year :: 2009
Abstract: Quantum mechanical/molecular mechanical (QM/MM) methods were used to explore the conversion of xanthine to uric acid in xanthine oxidase. An analysis of the computational results provides detailed insigth into the necessary mechanistic role of the active-site residues of xanthine oxidase.

Subjects :: Molecular mechanics -- Usage
Oxidation-reduction reaction -- Analysis
Quantum theory -- Usage
Uric acid -- Chemical properties
Xanthine -- Chemical properties
Xanthine -- Electric properties
Chemistry

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