An Integrated Path Integral and Free-Energy Perturbation−Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes-Reference-Cited by-同舟云学术

An Integrated Path Integral and Free-Energy Perturbation−Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes

Published:2007-04-17 Issue:3 Volume:3 Page:949-960
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Major Dan Thomas¹,Gao Jiali¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455, and Centro Nacional de Supercomputación, Programa Biología Computacional, C/ Jordi Girona 29, 08034 Barcelona, Spain

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct600371k

Reference66 articles.

1. Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

2. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

3. The use of isotope effects to determine enzyme mechanisms

4. Implementation of the bisection sampling method in path integral simulations

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