Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution

The Journal of Chemical Physics ◽

10.1063/1.459733 ◽

1991 ◽

Vol 94 (5) ◽

pp. 3619-3628 ◽

Author(s):

Daniel Borgis ◽

James T. Hynes

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Reaction In Solution

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Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO-with HBr in Aqueous Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp983678y ◽

1999 ◽

Vol 103 (26) ◽

pp. 5105-5112 ◽

Author(s):

M. Dolores Elola ◽

Dario A. Estrin ◽

Daniel Laria

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

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Chemical Reaction Molecular Dynamics Simulation and the Energy-Transfer Mechanism in the Proton-Transfer Reaction of Formamidine in Aqueous Solution

The Journal of Physical Chemistry ◽

10.1021/j100099a011 ◽

1994 ◽

Vol 98 (48) ◽

pp. 12506-12515 ◽

Author(s):

Masataka Nagaoka ◽

Yoshishige Okuno ◽

Tokio Yamabe

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Energy Transfer ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Chemical Reaction ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Energy Transfer Mechanism

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Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03687 ◽

2021 ◽

Author(s):

Yingchao Li ◽

Farhan Siddique ◽

Adélia J. A. Aquino ◽

Hans Lischka

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Excited State Proton Transfer

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Quantum molecular dynamics simulation of proton transfer in cytochrome c oxidase

Biochimica et Biophysica Acta (BBA) - Bioenergetics ◽

10.1016/j.bbabio.2004.03.006 ◽

2004 ◽

Vol 1656 (2-3) ◽

pp. 189-202 ◽

Author(s):

R.I Cukier

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Cytochrome C ◽

Proton Transfer ◽

Cytochrome C Oxidase ◽

Dynamics Simulation ◽

Quantum Molecular Dynamics

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Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Chemistry Letters ◽

10.1246/cl.210132 ◽

2021 ◽

Author(s):

Tatsuya Joutsuka ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Functional Theory

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Quantum semiempirical parametrization of the molecular dynamics thermodynamics integration method in a case of the proton transfer reaction in the 2-[N,N-dimethylaminomethyl]-phenol

Journal of Molecular Liquids ◽

10.1016/s0167-7322(00)00126-4 ◽

2000 ◽

Vol 87 (1) ◽

pp. 1-9 ◽

Author(s):

Adam Fedorowicz ◽

Aleksander Koll

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Integration Method ◽

Proton Transfer Reaction

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Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

The Journal of Chemical Physics ◽

10.1063/1.2206175 ◽

2006 ◽

Vol 124 (24) ◽

pp. 244102 ◽

Author(s):

Soo Young Kim ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Classical Molecular Dynamics

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Molecular Dynamics Simulations of the Proton Transfer Reaction Between the Catalytic Residues in HTLV-I Protease

Biophysical Journal ◽

10.1016/j.bpj.2013.11.3745 ◽

2014 ◽

Vol 106 (2) ◽

pp. 676a

Author(s):

Shuhua Ma ◽

Natalie Petrillo ◽

Kimberly Vogt

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Molecular Dynamics Simulations ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Catalytic Residues ◽

Dynamics Simulations

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4-3 Molecular Dynamics Simulation of Proton Transfer in Polymer Electrolyte Membrane of PEFC

The Proceedings of the Symposium on Micro-Nano Science and Technology ◽

10.1299/jsmemnm.2011.3.41 ◽

2011 ◽

Vol 2011.3 (0) ◽

pp. 41-42

Author(s):

Takashi Tokumasu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Polymer Electrolyte ◽

Polymer Electrolyte Membrane ◽

Dynamics Simulation ◽

Electrolyte Membrane

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A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum–classical approximation. II. Proton transfer reaction in non-polar solvent

The Journal of Chemical Physics ◽

10.1063/1.4919635 ◽

2015 ◽

Vol 142 (17) ◽

pp. 174502 ◽

Author(s):

H. Kojima ◽

A. Yamada ◽

S. Okazaki

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Polar Solvent ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Classical Approximation

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