Hybrid Quantum and Molecular Mechanical (QM/MM) Studies on the Pyruvate tol-Lactate Interconversion inl-Lactate Dehydrogenase
- 1 July 1997
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 101 (28) , 5614-5618
- https://doi.org/10.1021/jp971051u
Abstract
No abstract availableKeywords
This publication has 32 references indexed in Scilit:
- Proton and Hydride Transfers in Solution: Hybrid QM/MM Free Energy Perturbation StudyThe Journal of Physical Chemistry, 1996
- Insights into Chorismate Mutase Catalysis from a Combined QM/MM Simulation of the Enzyme ReactionJournal of the American Chemical Society, 1995
- Thermodynamic integration calculations on the relative free energies of complex ions in aqueous solution: Application to ligands of dihydrofolate reductaseJournal of Computational Chemistry, 1994
- Mechanistic aspects of biological redox reactions involving NADH. Part 5.—AM1 transition-state studies for the pyruvate–L-lactate interconversion inL-lactate dehydrogenaseJournal of the Chemical Society, Faraday Transactions, 1994
- Calculation of solvation free energies using a density functional/molecular dynamics coupled potentialThe Journal of Physical Chemistry, 1993
- An inquiry into the source of stereospecificity of lactate dehydrogenase using substrate analogs and molecular modelingBiochemistry, 1992
- Role of solvent reorganization energies in the catalytic activity of enzymesJournal of the American Chemical Society, 1991
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976
- A comparison of the structures of apo dogfish M4 lactate dehydrogenase and its ternary complexesJournal of Molecular Biology, 1976