Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping

The Journal of Physical Chemistry B ◽

10.1021/jp076931f ◽

2008 ◽

Vol 112 (3) ◽

pp. 1007-1015 ◽

Author(s):

Yun Xiang ◽

Arieh Warshel

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Transfer Reactions ◽

Energy Profiles ◽

Proton Transfer Reactions ◽

Free Energy Profiles

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Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. I. Fixed Proton Donor−Acceptor Separation

The Journal of Physical Chemistry A ◽

10.1021/jp0134244 ◽

2002 ◽

Vol 106 (9) ◽

pp. 1834-1849 ◽

Author(s):

Philip M. Kiefer ◽

James T. Hynes

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Proton Donor ◽

Transfer Reactions ◽

Polar Environment ◽

Proton Transfer Reactions ◽

Donor Acceptor ◽

Energy Relations

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The Free Energy Profiles for the Electron Transfer Reactions Calculated from the Integral Equation Method of Liquids

Molecular Simulation ◽

10.1080/08927029608024057 ◽

1996 ◽

Vol 16 (1-3) ◽

pp. 3-17 ◽

Author(s):

Song-Ho Chong ◽

Fumio Hirata

Keyword(s):

Integral Equation ◽

Electron Transfer ◽

Free Energy ◽

Integral Equation Method ◽

Equation Method ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Energy Profiles ◽

Free Energy Profiles

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Theory of proton-transfer reactions. The influence of adiabaticity on free energy relations

Chemical Physics ◽

10.1016/0301-0104(84)85044-2 ◽

1984 ◽

Vol 87 (2) ◽

pp. 179-187 ◽

Author(s):

J. Sühnel ◽

K. Gustav

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Transfer Reactions ◽

Proton Transfer Reactions ◽

Energy Relations

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Corrigenda - The dependence of kinetic isotope effects on the free energy change for proton transfer reactions

Australian Journal of Chemistry ◽

10.1071/ch9690463c ◽

1969 ◽

Vol 22 (2) ◽

pp. 463

Author(s):

DB Matthews

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Free Energy Change ◽

Energy Change ◽

Transfer Reactions ◽

Kinetic Isotope ◽

Proton Transfer Reactions

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Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. II. Inclusion of the Hydrogen Bond Vibration

The Journal of Physical Chemistry A ◽

10.1021/jp013425w ◽

2002 ◽

Vol 106 (9) ◽

pp. 1850-1861 ◽

Author(s):

Philip M. Kiefer ◽

James T. Hynes

Keyword(s):

Hydrogen Bond ◽

Free Energy ◽

Proton Transfer ◽

Transfer Reactions ◽

Polar Environment ◽

Proton Transfer Reactions ◽

Energy Relations ◽

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Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical–Molecular Mechanical Simulations of Proton Transfer in DNA

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00964 ◽

2018 ◽

Vol 14 (3) ◽

pp. 1695-1705 ◽

Author(s):

Susanta Das ◽

Kwangho Nam ◽

Dan Thomas Major

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Quantum Mechanical ◽

Rapid Convergence ◽

Energy Profiles ◽

Free Energy Profiles

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Kinetics of proton-transfer reactions. V. Linear free energy, enthalpy, and entropy system

Journal of the American Chemical Society ◽

10.1021/ja00771a002 ◽

1972 ◽

Vol 94 (16) ◽

pp. 5532-5538 ◽

Author(s):

M. C. Rose ◽

J. E. Stuehr

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Transfer Reactions ◽

Linear Free Energy ◽

Proton Transfer Reactions ◽

Enthalpy And Entropy ◽

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The dependence of kinetic isotope effects on the free energy change for proton transfer reactions

Australian Journal of Chemistry ◽

10.1071/ch9690463 ◽

1969 ◽

Vol 22 (2) ◽

pp. 463

Author(s):

DB Matthews

Keyword(s):

Free Energy ◽

Proton Transfer ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Free Energy Change ◽

Energy Change ◽

Transfer Reactions ◽

Kinetic Isotope ◽

Proton Transfer Reactions

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Energetics and dynamics of proton transfer reactions along short water wires

Physical Chemistry Chemical Physics ◽

10.1039/c1cp21112a ◽

2011 ◽

Vol 13 (29) ◽

pp. 13207 ◽

Author(s):

Ville R. I. Kaila ◽

Gerhard Hummer

Keyword(s):

Proton Transfer ◽

Transfer Reactions ◽

Proton Transfer Reactions

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Particle Diffusivity and Free-Energy Profiles in Hydrogels from Time-Resolved Penetration Data

Biophysical Journal ◽

10.1016/j.bpj.2020.12.020 ◽

2021 ◽

Author(s):

Amanuel Wolde-Kidan ◽

Anna Herrmann ◽

Albert Prause ◽

Michael Gradzielski ◽

Rainer Haag ◽

...

Keyword(s):

Free Energy ◽

Time Resolved ◽

Energy Profiles ◽

Penetration Data ◽

Free Energy Profiles

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