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- W33592758 abstract "In most enzymic reactions, hydrogen motion, either protonic or hydridic, is important in at least one of the many steps involved in the overall reaction and is often rate limiting. The potential of kinetic isotope effects (KIE) assocd. with the migrating hydrogen in exploring the transition state has been demonstrated in many areas of mechanistic org. chem., and in particular can serve as a good probe for investigating non-classical behavior. We here describe hybrid quantum mech. (QM)/mol. mech.(MM) calcns. combined with semi classical variational transition state theory and multi-dimensional tunneling contributions to calc. the KIEs for the enzymes liver alc. dehydrogenase, xylose isomerase and methylamine dehydrogenase. The differing nature of the potential energy surfaces are reflected in the tunneling contributions to the KIEs. [on SciFinder (R)]" @default.
- W33592758 created "2016-06-24" @default.
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- W33592758 date "2001-01-01" @default.
- W33592758 modified "2023-09-27" @default.
- W33592758 title "Role of quantum mechanical tunneling in enzyme catalysis explored by QM/MM calculations." @default.
- W33592758 hasPublicationYear "2001" @default.
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