Molecular dynamics simulations of solvent reorganization in electron-transfer reactions

Christoph Hartnig; Marc T. M. Koper

doi:10.1063/1.1408295

Molecular dynamics simulations of solvent reorganization in electron-transfer reactions

The Journal of Chemical Physics ◽

10.1063/1.1408295 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8540-8546 ◽

Cited By ~ 50

Author(s):

Christoph Hartnig ◽

Marc T. M. Koper

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulations ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Dynamics Simulations

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Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

The Journal of Chemical Physics ◽

10.1063/1.1356441 ◽

2001 ◽

Vol 114 (15) ◽

pp. 6925-6936 ◽

Cited By ~ 81

Author(s):

Salomon R. Billeter ◽

Simon P. Webb ◽

Tzvetelin Iordanov ◽

Pratul K. Agarwal ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Hydrogen Transfer ◽

Hybrid Approach ◽

Quantum Effects ◽

Transfer Reactions ◽

Dynamics Simulations ◽

Nuclear Quantum Effects ◽

Hydrogen Transfer Reactions

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Molecular dynamics simulation of the solvation of benzene anion with different charge distributions: application to self-exchange electron-transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100165a046 ◽

1991 ◽

Vol 95 (12) ◽

pp. 4843-4848 ◽

Cited By ~ 2

Author(s):

Per Linse ◽

Kurt V. Mikkelsen

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Charge Distributions

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Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3013456 ◽

2008 ◽

Vol 129 (19) ◽

pp. 194515 ◽

Cited By ~ 17

Author(s):

Egor Vladimirov ◽

Anela Ivanova ◽

Notker Rösch

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulations ◽

Reorganization Energy ◽

Effect Of Solvent ◽

Dynamics Simulations ◽

Solvent Polarization

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Molecular dynamics study of the free energy functions for electron-transfer reactions at the liquid-liquid interface

The Journal of Physical Chemistry ◽

10.1021/j100170a055 ◽

1991 ◽

Vol 95 (17) ◽

pp. 6675-6683 ◽

Cited By ~ 40

Author(s):

Ilan Benjamin

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Free Energy ◽

Liquid Interface ◽

Transfer Reactions ◽

Energy Functions ◽

Electron Transfer Reactions

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Cytochrome C on a gold surface: investigating structural relaxations and their role in protein–surface electron transfer by molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c3cp00146f ◽

2013 ◽

Vol 15 (16) ◽

pp. 5945 ◽

Cited By ~ 14

Author(s):

Magdalena E. Siwko ◽

Stefano Corni

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Cytochrome C ◽

Molecular Dynamics Simulations ◽

Gold Surface ◽

Surface Electron ◽

Protein Surface ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Bimolecular Electron Transfer: the Distance-Dependent Electronic Coupling

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c05013 ◽

2021 ◽

Author(s):

Christopher A. Rumble ◽

Eric Vauthey

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulations ◽

Electronic Coupling ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Porphyrin−Dendrimer Systems: Toward Modeling Electron Transfer in Solution

The Journal of Physical Chemistry B ◽

10.1021/jp806849y ◽

2008 ◽

Vol 112 (47) ◽

pp. 14779-14792 ◽

Cited By ~ 11

Author(s):

Pedro M. R. Paulo ◽

José N. Canongia Lopes ◽

Sílvia M. B. Costa

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Impact of Mutation on Proton Transfer Reactions in Ketosteroid Isomerase: Insights from Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/ja102714u ◽

2010 ◽

Vol 132 (21) ◽

pp. 7549-7555 ◽

Cited By ~ 24

Author(s):

Dhruva K. Chakravorty ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Molecular Dynamics Simulations ◽

Transfer Reactions ◽

Ketosteroid Isomerase ◽

Proton Transfer Reactions ◽

Dynamics Simulations

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Solvent nuclear quantum effects in electron transfer reactions. II. Molecular dynamics study on methanol solution

The Journal of Chemical Physics ◽

10.1063/1.1367384 ◽

2001 ◽

Vol 114 (20) ◽

pp. 9040-9047 ◽

Cited By ~ 10

Author(s):

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Quantum Effects ◽

Methanol Solution ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Nuclear Quantum Effects

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Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

The Journal of Chemical Physics ◽

10.1063/1.3190169 ◽

2009 ◽

Vol 131 (6) ◽

pp. 064101 ◽

Cited By ~ 76

Author(s):

Harald Oberhofer ◽

Jochen Blumberger

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Condensed Phase ◽

Density Functional ◽

Transfer Reactions ◽

Electron Transfer Reactions

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