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Combined QM/MM Study of the Mechanism and Kinetic Isotope Effect of the Nucleophilic Substitution Reaction in Haloalkane Dehalogenase

✍ Scribed by Devi-Kesavan, Lakshmi S.; Gao, Jiali

Book ID
120038555
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
360 KB
Volume
125
Category
Article
ISSN
0002-7863

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## Abstract An integrated Feynman path integral‐free energy perturbation and umbrella sampling (PI‐FEP/UM) method has been used to investigate the kinetic isotope effects (KIEs) in the proton transfer reaction between nitroethane and acetate ion in water. In the present study, both nuclear and elec