Chapter 5. Kinetic Isotope Effects from Hybrid Classical and Quantum Path Integral Computations

Quantum Tunnelling in Enzyme-Catalysed Reactions ◽

10.1039/9781847559975-00105 ◽

2009 ◽

pp. 105-131 ◽

Author(s):

Jiali Gao ◽

Kin-Yiu Wong ◽

Dan T. Major ◽

Alessandro Cembran ◽

Lingchun Song ◽

...

Keyword(s):

Path Integral ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.057 ◽

2016 ◽

pp. 359-388 ◽

Author(s):

J. Gao

Keyword(s):

Free Energy ◽

Perturbation Theory ◽

Path Integral ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Free Energy Perturbation ◽

Kinetic Isotope ◽

Energy Perturbation ◽

Integral Free Energy

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Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water

Journal of Computational Chemistry ◽

10.1002/jcc.20810 ◽

2007 ◽

Vol 29 (4) ◽

pp. 514-522 ◽

Author(s):

Jiali Gao ◽

Kin-Yiu Wong ◽

Dan T. Major

Keyword(s):

Proton Transfer ◽

Path Integral ◽

Transfer Reaction ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Proton Transfer Reaction ◽

Kinetic Isotope

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Temperature-Dependent Kinetic Isotope Effects in R67 Dihydrofolate Reductase from Path-Integral Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10318 ◽

2021 ◽

Vol 125 (5) ◽

pp. 1369-1377 ◽

Author(s):

Anil R. Mhashal ◽

Dan Thomas Major

Keyword(s):

Dihydrofolate Reductase ◽

Path Integral ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Temperature Dependent ◽

Kinetic Isotope ◽

R67 Dihydrofolate Reductase

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

Journal of Chemical Theory and Computation ◽

10.1021/ct600371k ◽

2007 ◽

Vol 3 (3) ◽

pp. 949-960 ◽

Author(s):

Dan Thomas Major ◽

Jiali Gao

Keyword(s):

Free Energy ◽

Chemical Reactions ◽

Path Integral ◽

Sampling Method ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Umbrella Sampling ◽

Free Energy Perturbation ◽

Kinetic Isotope ◽

Energy Perturbation

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Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations

Journal of Computational Chemistry ◽

10.1002/jcc.21986 ◽

2011 ◽

Vol 33 (4) ◽

pp. 435-441 ◽

Author(s):

Alexandra Vardi-Kilshtain ◽

Asaf Azuri ◽

Dan Thomas Major

Keyword(s):

Path Integral ◽

Condensed Phase ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Higher Order ◽

Kinetic Isotope ◽

Condensed Phase Reactions

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Sizeable Increase of Kinetic Isotope Effects and Tunnelling in Coupled Electron–Proton Transfers in Presence of the Quaternary Ions. PCET Processes and Hydrogen Tunnelling as a “Probe” for Structuring and Dynamical Phenomena in Water Solution

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2012.0150 ◽

2011 ◽

pp. 110923034559006

Author(s):

Cvijeta Jakobušić Brala ◽

Ana Karković ◽

Ivana Sajenko ◽

Viktor Pilepić ◽

Stanko Uršić

Keyword(s):

Water Solution ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Proton Transfers ◽

Sizeable Increase

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Primary and secondary kinetic isotope effects in proton (H+/D+) and chloronium ion (35Cl+/37Cl+) affinities

Journal of Mass Spectrometry ◽

10.1002/jms.219 ◽

2001 ◽

Vol 36 (10) ◽

pp. 1140-1148 ◽

Author(s):

F�bio Cesar Gozzo ◽

Marcos N. Eberlin

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07784 ◽

2020 ◽

Vol 124 (51) ◽

pp. 10678-10686

Author(s):

Yuqing Xu ◽

Kin-Yiu Wong ◽

Meishan Wang ◽

Desheng Liu ◽

Wenkai Zhao ◽

...

Keyword(s):

Claisen Rearrangement ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Theoretical Simulations

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Stereochemistry and kinetic isotope effects in the decarboxylation of S-adenosylmethionine catalyzed by the pyruvyl enzyme, S-adenosylmethionine decarboxylase.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(19)69595-5 ◽

1981 ◽

Vol 256 (7) ◽

pp. 3233-3239

Author(s):

R.R. Allen ◽

J.P. Klinman

Keyword(s):

Isotope Effects ◽

Kinetic Isotope Effects ◽

Adenosylmethionine Decarboxylase ◽

Kinetic Isotope

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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