Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
Donald G. Truhlar,
Jiali Gao,
Mireia Garcia-Viloca,
Cristobal Alhambra,
Jose Corchado,
Maria Luz Sanchez,
Tina D. Poulsen,
Corresponding Author
Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USASearch for more papers by this authorJiali Gao
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorMireia Garcia-Viloca
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorCristobal Alhambra
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorJose Corchado
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorMaria Luz Sanchez
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorTina D. Poulsen
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorDonald G. Truhlar,
Jiali Gao,
Mireia Garcia-Viloca,
Cristobal Alhambra,
Jose Corchado,
Maria Luz Sanchez,
Tina D. Poulsen,
Corresponding Author
Donald G. Truhlar
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USASearch for more papers by this authorJiali Gao
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorMireia Garcia-Viloca
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorCristobal Alhambra
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorJose Corchado
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorMaria Luz Sanchez
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorTina D. Poulsen
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St., S.E., Minneapolis, Minnesota 55455-0431, USA
Search for more papers by this authorAbstract
This paper provides an overview of a new method developed to include quantum mechanical effects and free energy sampling in calculations of reaction rates in enzymes. The paper includes an overview of variational transition state theory with optimized multidimensional tunneling for simple gas-phase reactions and then shows how this is extended to incorporate free energy effects and to include protein motions in the reaction coordinate by ensemble averaging. Finally we summarize recent comparisons to experiment for primary and secondary kinetic isotope effects for proton and hydride transfer reactions catalyzed by enzymes. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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