Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions: Application to Hydride Transfer in Liver Alcohol Dehydrogenase
- 24 August 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 104 (37), 8884-8894
- https://doi.org/10.1021/jp001635n
Abstract
No abstract availableThis publication has 24 references indexed in Scilit:
- Computational Study of Tunneling and Coupled Motion in Alcohol Dehydrogenase-Catalyzed Reactions: Implication for Measured Hydrogen and Carbon Isotope EffectsJournal of the American Chemical Society, 1999
- Mixed Quantum/Classical Dynamics of Hydrogen Transfer ReactionsThe Journal of Physical Chemistry A, 1998
- Enzyme Catalysis: Beyond Classical ParadigmsAccounts of Chemical Research, 1998
- Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo SimulationsThe Journal of Physical Chemistry B, 1997
- Unmasking of hydrogen tunneling in the horse liver alcohol dehydrogenase reaction by site-directed mutagenesisBiochemistry, 1993
- Evaluation of the factors influencing reactivity and stereospecificity in NAD(P)H dependent dehydrogenase enzymesJournal of the American Chemical Society, 1993
- Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutionsThe Journal of Physical Chemistry, 1991
- An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogsJournal of the American Chemical Society, 1991
- Role of solvent reorganization energies in the catalytic activity of enzymesJournal of the American Chemical Society, 1991
- Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elementsJournal of the American Chemical Society, 1982