The catalytic activity of xanthine oxidase: mechanistic insights through computer modelling

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Abstract
The catalytic cycle for substrate oxidation at the molybdenum centre of xanthine oxidase has been modelled with density functional theory; using our previously developed active-site model plus formaldehyde as substrate, the structures and relative energies of intermediate and transition-state species have been employed to examine the key issues of active-site conformation, the role of Mo–C interactions and the identity of the transferred oxygen.

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