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Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.

Publication ,  Journal Article
Wang, M; Lu, Z; Yang, W
Published in: The Journal of chemical physics
July 2004

A global potential energy surface has been constructed through interpolation of our recently developed reaction path potential for chemical reactions in enzymes which is derived from combined ab initio quantum mechanical and molecular mechanical calculations. It has been implemented for the activated molecular dynamics simulations of the initial proton transfer reaction catalyzed by triosephosphate isomerase. To examine the dynamical effects on the rate constants of the enzymatic reaction, the classical transmission coefficient kappa(t) is evaluated to be 0.47 with the reactive flux approach, demonstrating considerable deviations from transition state theory. In addition, the fluctuations of protein environments have small effects on the barrier recrossing, and the transmission coefficient kappa(t) strongly depends on the fluctuations of atoms near the active site of the enzyme.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2004

Volume

121

Issue

1

Start / End Page

101 / 107

Related Subject Headings

  • Triose-Phosphate Isomerase
  • Thermodynamics
  • Quantum Theory
  • Protons
  • Models, Theoretical
  • Kinetics
  • Computer Simulation
  • Chemical Physics
  • Catalysis
  • Binding Sites
 

Citation

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ICMJE
MLA
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Wang, M., Lu, Z., & Yang, W. (2004). Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method. The Journal of Chemical Physics, 121(1), 101–107. https://doi.org/10.1063/1.1757437
Wang, Mingliang, Zhenyu Lu, and Weitao Yang. “Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.The Journal of Chemical Physics 121, no. 1 (July 2004): 101–7. https://doi.org/10.1063/1.1757437.
Wang, Mingliang, et al. “Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.The Journal of Chemical Physics, vol. 121, no. 1, July 2004, pp. 101–07. Epmc, doi:10.1063/1.1757437.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2004

Volume

121

Issue

1

Start / End Page

101 / 107

Related Subject Headings

  • Triose-Phosphate Isomerase
  • Thermodynamics
  • Quantum Theory
  • Protons
  • Models, Theoretical
  • Kinetics
  • Computer Simulation
  • Chemical Physics
  • Catalysis
  • Binding Sites