THE CATALYTIC ACTIVITY OF XANTHINE-OXIDASE - MECHANISTIC INSIGHTS THROUGH COMPUTER MODELING

The catalytic cycle for substrate oxidation at the molybdenum centre o f xanthine oxidase has been modelled with density functional theory; u sing our previously developed active-site model plus formaldehyde as s ubstrate, the structures and relative energies of intermediate and tra nsition-state species have been employed to examine the key issues of active-site conformation, the role of Mo-C interactions and the identi ty of the transferred oxygen.