A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

Atsushi Yamada; Hidekazu Kojima; Susumu Okazaki

doi:10.1063/1.4893933

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

The Journal of Chemical Physics ◽

10.1063/1.4893933 ◽

2014 ◽

Vol 141 (8) ◽

pp. 084509 ◽

Cited By ~ 10

Author(s):

Atsushi Yamada ◽

Hidekazu Kojima ◽

Susumu Okazaki

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Classical Approximation ◽

Reaction In Water

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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 ◽

Cited By ~ 8

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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Excited-State Intramolecular Proton Transfer Reaction and Ground-State Hole Dynamics of 4′-N,N-Dialkylamino-3-hydroxyflavone in Ionic Liquids Studied by Transient Absorption Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c02360 ◽

2021 ◽

Author(s):

Hanamichi Miyabayashi ◽

Kaori Fujii ◽

Takumi Watanabe ◽

Yoshihiro Matano ◽

Takatsugu Endo ◽

...

Keyword(s):

Ionic Liquids ◽

Excited State ◽

Proton Transfer ◽

Absorption Spectroscopy ◽

Ground State ◽

Transfer Reaction ◽

Transient Absorption ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Transient Absorption Spectroscopy

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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 ◽

Cited By ~ 240

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 ◽

Cited By ~ 12

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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Crystal and Molecular Structures of New Chromone Derivatives as Empirical Evidence of Intramolecular Proton Transfer Reaction; Ab Initio Studies on Intramolecular H-Bonds in Enaminones

The Journal of Physical Chemistry A ◽

10.1021/jp021336t ◽

2002 ◽

Vol 106 (49) ◽

pp. 11956-11962 ◽

Cited By ~ 36

Author(s):

Agnieszka J. Rybarczyk-Pirek ◽

Sławomir J. Grabowski ◽

Magdalena Małecka ◽

Jolanta Nawrot-Modranka

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Empirical Evidence ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Molecular Structures ◽

Chromone Derivatives ◽

Crystal And Molecular Structures

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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 ◽

Cited By ~ 2

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 ◽

Cited By ~ 32

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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Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction

Journal of Computational Chemistry ◽

10.1002/jcc.21592 ◽

2010 ◽

Vol 32 (1) ◽

pp. 1-14 ◽

Cited By ~ 47

Author(s):

Subrata Mahanta ◽

Bijan Kumar Paul ◽

Rupashree Balia Singh ◽

Nikhil Guchhait

Keyword(s):

Hydrogen Bond ◽

Excited State ◽

Proton Transfer ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer ◽

Hydrogen Bond Strength ◽

Intramolecular Hydrogen

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New benzimidazolic 3-hydroxychromone derivative with two alternative mechanisms of the excited state intramolecular proton transfer reaction

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.09.009 ◽

2008 ◽

Vol 882 (1-3) ◽

pp. 63-69 ◽

Cited By ~ 15

Author(s):

Denis A. Svechkarev ◽

Vyacheslav N. Baumer ◽

Zoya A. Syzova ◽

Andrey O. Doroshenko

Keyword(s):

Excited State ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Intramolecular Proton Transfer

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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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