Quantum Mechanical/Molecular Mechanical Studies of the Triosephosphate Isomerase-Catalyzed Reaction: Verification of Methodology and Analysis of Reaction Mechanisms
- 29 January 2002
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 106 (7) , 1768-1798
- https://doi.org/10.1021/jp012659c
Abstract
No abstract availableKeywords
This publication has 99 references indexed in Scilit:
- Cooperative Hydrogen Bonding and Enzyme CatalysisAngewandte Chemie International Edition in English, 1998
- Proton Transfer in the Mechanism of Triosephosphate IsomeraseBiochemistry, 1998
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998
- Proton and Hydride Transfers in Solution: Hybrid QM/MM Free Energy Perturbation StudyThe Journal of Physical Chemistry, 1996
- Crystal Structure of the K12M/G15A Triosephosphate Isomerase Double Mutant and Electrostatic Analysis of the Active SiteBiochemistry, 1994
- Intramolecular general-acid and electrostatic catalysis in acetal hydrolysis. Hydrolysis of 2-(substituted phenoxy)-6-carboxytetrahydropyrans and 2-alkoxy-6-carboxytetrahydropyransJournal of the American Chemical Society, 1991
- Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics programComputer Physics Communications, 1991
- Simple model for the effect of Glu165 → Asp165 mutation on the rate of catalysis in triose phosphate isomeraseJournal of Molecular Biology, 1986
- Deformable stochastic boundaries in molecular dynamicsThe Journal of Chemical Physics, 1983
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983