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Donor-Acceptor Separation Augments Temperature Dependence of Kinetic Isotope Effects in NADH Model Hydride Transfer Reactions: Mimicking Enzyme versus Mutant Dynamics.

The journal of physical chemistry. B - 16 Jul 2026

DeGroot Nicholas, Adhikari Pratichhya, Pokhrel Bibesh, Singh Grishma, Lu Yun

Abstract excerpt

Observed shift from temperature (T)-independent hydrogen tunneling kinetic isotope effects (KIEs) in enzymes to T-dependent KIEs in mutants has been attributed to the donor(D)-acceptor(A) separation effects caused by the weakened protein dynamical compression of D-A distances (DADs) in mutants. To examine the relationship between D-A separations (DADs) and T-dependence of KIEs (represented by ΔEa = EaD - EaH), we...

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Enzymes
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NAD

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PMID: 42411296
DOI: 10.1021/acs.jpcb.6c02719
PMCID: PMC13383721

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