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

Anil R. Mhashal; Dan Thomas Major

doi:10.1021/acs.jpcb.0c10318

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 ◽

Cited By ~ 1

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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ChemInform Abstract: A Temperature-Dependent Change in the Mechanism of Acid Catalysis of the Hydrolysis of p-Nitrophenyl β-D-Glucopyranoside Indicated by Oxygen-18 and Solvent Deuterium Kinetic Isotope Effects.

ChemInform ◽

10.1002/chin.198735089 ◽

1987 ◽

Vol 18 (35) ◽

Author(s):

A. J. BENNET ◽

A. J. DAVIS ◽

L. HOSIE ◽

M. L. SINNOTT

Keyword(s):

Acid Catalysis ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Temperature Dependent ◽

Kinetic Isotope ◽

Dependent Change ◽

Hydrolysis Of

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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 ◽

Cited By ~ 3

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 ◽

Cited By ~ 4

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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A temperature-dependent change in the mechanism of acid catalysis of the hydrolysis of p-nitrophenyl β-D-glucopyranoside indicated by oxygen-18 and solvent deuterium kinetic isotope effects

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29870000581 ◽

1987 ◽

pp. 581-584 ◽

Cited By ~ 8

Author(s):

Andrew J. Bennet ◽

Andrew J. Davis ◽

Lynn Hosie ◽

Michael L. Sinnott

Keyword(s):

Acid Catalysis ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Temperature Dependent ◽

Kinetic Isotope ◽

Dependent Change ◽

Hydrolysis Of

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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 ◽

Cited By ~ 37

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 Solvent Polarity Effects on Adiabatic Proton Transfer Rate Constants and Kinetic Isotope Effects

Israel Journal of Chemistry ◽

10.1560/k3bh-d2k9-pdu9-na80 ◽

2004 ◽

Vol 44 (1-3) ◽

pp. 171-184 ◽

Cited By ~ 8

Author(s):

Philip M. Kiefer ◽

James T. Hynes

Keyword(s):

Proton Transfer ◽

Rate Constants ◽

Transfer Rate ◽

Isotope Effects ◽

Solvent Polarity ◽

Kinetic Isotope Effects ◽

Temperature Dependent ◽

Kinetic Isotope ◽

Polarity Effects

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Modeling temperature dependent kinetic isotope effects for hydrogen transfer in a series of soybean lipoxygenase mutants: The effect of anharmonicity upon transfer distance

Chemical Physics ◽

10.1016/j.chemphys.2005.05.017 ◽

2005 ◽

Vol 319 (1-3) ◽

pp. 283-296 ◽

Cited By ~ 56

Author(s):

Matthew P. Meyer ◽

Judith P. Klinman

Keyword(s):

Hydrogen Transfer ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Soybean Lipoxygenase ◽

Temperature Dependent ◽

Transfer Distance ◽

Kinetic Isotope

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The Temperature Dependence of the Kinetic Isotope Effects of Dihydrofolate Reductase fromThermotoga maritimaIs Influenced by Intersubunit Interactions

Biochemistry ◽

10.1021/bi100761x ◽

2010 ◽

Vol 49 (25) ◽

pp. 5390-5396 ◽

Cited By ~ 16

Author(s):

E. Joel Loveridge ◽

Rudolf K. Allemann

Keyword(s):

Temperature Dependence ◽

Dihydrofolate Reductase ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope ◽

Intersubunit Interactions

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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 ◽

Cited By ~ 67

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 ◽

Cited By ~ 4

Author(s):

Alexandra Vardi-Kilshtain ◽

Asaf Azuri ◽

Dan Thomas Major

Keyword(s):

Path Integral ◽

Condensed Phase ◽

Isotope Effects ◽

Heavy Atom ◽

Kinetic Isotope Effects ◽

Higher Order ◽

Kinetic Isotope ◽

Condensed Phase Reactions

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