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