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

Proton Transfer ◽

Chemical Reaction ◽

Transfer Reaction ◽

Dynamics Simulation ◽

Energy Transfer Mechanism

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 ◽

Proton Transfer ◽

Transfer Reaction ◽

Dynamics Simulation ◽

Reaction In Solution

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 ◽

Proton Transfer ◽

Transfer Reaction ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

The chemical reaction molecular dynamics method and the dynamic transition state: proton transfer reaction in formamidine and water solvent system

Journal of the American Chemical Society ◽

10.1021/ja00003a007 ◽

1991 ◽

Vol 113 (3) ◽

pp. 769-778 ◽

Cited By ~ 27

Author(s):

Masataka Nagaoka ◽

Yoshishige Okuno ◽

Tokio Yamabe

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transition State ◽

Chemical Reaction ◽

Transfer Reaction ◽

Solvent System ◽

Molecular Dynamics Method ◽

Water Solvent ◽

Dynamics Method

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 ◽

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Excited State Proton Transfer

Molecular Dynamics Simulation and Thermodynamic Modeling of the Self-Assembly of the Triterpenoids Asiatic Acid and Madecassic Acid in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp074310g ◽

2008 ◽

Vol 112 (8) ◽

pp. 2357-2371 ◽

Cited By ~ 13

Author(s):

Brian C. Stephenson ◽

Arthur Goldsipe ◽

Daniel Blankschtein

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Thermodynamic Modeling ◽

Self Assembly ◽

The Self ◽

Dynamics Simulation ◽

Asiatic Acid

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 ◽

Cited By ~ 32

Author(s):

R.I Cukier

Keyword(s):

Molecular Dynamics ◽

Cytochrome C ◽

Proton Transfer ◽

Cytochrome C Oxidase ◽

Dynamics Simulation ◽

Quantum Molecular Dynamics

Effects of Urea, Tetramethyl Urea, and TrimethylamineN-Oxide on Aqueous Solution Structure and Solvation of Protein Backbones: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp9084926 ◽

2010 ◽

Vol 114 (1) ◽

pp. 557-568 ◽

Cited By ~ 128

Author(s):

Haiyan Wei ◽

Yubo Fan ◽

Yi Qin Gao

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Simulation Study ◽

Solution Structure ◽

Dynamics Simulation ◽

Protein Backbones

Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0034 ◽

2014 ◽

Vol 13 (3) ◽

pp. 177-178

Author(s):

Hiroki MURABAYASHI ◽

Takeshi TSURUDA ◽

Yang WANG ◽

Yoshihiko KOBAYASHI ◽

Shandan BAI ◽

...

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical Molecular Dynamics

Chemical Reaction ◽

Quantum Chemical ◽

Carbon Films ◽

Dynamics Simulation ◽

Diamond Like Carbon ◽

Investigation of a poly(oxyethylene) chain by a molecular dynamics simulation in an aqueous solution and by Langevin dynamics simulations

Molecular Physics ◽

10.1080/00268979100102531 ◽

1991 ◽

Vol 74 (4) ◽

pp. 715-733 ◽

Cited By ~ 20

Author(s):

M. Depner ◽

B.L. Schürmann ◽

F. Auriemma

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Langevin Dynamics ◽

Dynamics Simulation ◽

Dynamics Simulations

Molecular Dynamics Simulation of Parvalbumin in Aqueous Solution

Structure, Dynamics and Function of Biomolecules - Springer Series in Biophysics ◽

10.1007/978-3-642-71705-5_17 ◽

1987 ◽

pp. 75-81

Author(s):

Peter Ahlström ◽

Olle Teleman ◽

Bo Jönsson ◽

Sture Forsén

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Dynamics Simulation