The Entropic Origin of Solvent Effects on the Single Bond cZt-tZt Isomerization Rate Constant of 1,3,5-cis-Hexatriene in Alkane and Alcohol Solvents: A Molecular Dynamics Study

2014 ◽  
Vol 118 (28) ◽  
pp. 7869-7877 ◽  
Author(s):  
Francisco X. Vazquez ◽  
Surma Talapatra ◽  
Roseanne J. Sension ◽  
Eitan Geva
Keyword(s):  
Molecular Dynamics ◽  
Rate Constant ◽  
Solvent Effects ◽  
Single Bond ◽  
Isomerization Rate ◽  
Alcohol Solvents

Molecular dynamics and quantum chemical studies of solvent effects on cyclo glycylglycine and glycylalanine dipeptides

2013 ◽  
Vol 39 (8) ◽  
pp. 670-687 ◽  
Author(s):  
B. Yogeswari ◽  
R. Kanakaraju ◽  
S. Boopathi ◽  
P. Kolandaivel
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Protein-ligand dissociation rate constant from all-atom simulation

2021 ◽  
Author(s):  
Ekaterina Maximova ◽  
Eugene Postnikov ◽  
Anastasia Lavrova ◽  
Vladimir Farafonov ◽  
Dmitry Nerukh
Keyword(s):  
Molecular Dynamics ◽  
Rate Constant ◽  
Md Simulations ◽  
Dissociation Rate ◽  
Dissociation Rate Constant ◽  
Zero Force ◽  
Ligand Dissociation ◽  
Random Acceleration

Abstract Dissociation of a ligand isoniazid from a protein catalase was investigated using all-atom Molecular Dynamics (MD) simulations. Random Acceleration MD (τ-RAMD) was used where a random artificial force applied to the ligand facilitates its dissociation. We have suggested an approach to extrapolate such obtained dissociation times to the zero-force limit that was never attempted before, thus allowing direct comparison with experimentally measured values. We have found that our calculated dissociation time was equal to 36.1 seconds with statistically significant values distributed in the interval 0.2-72.0 s, that quantitatively matches the experimental value of 50 ± 8 seconds despite the extrapolation over nine orders of magnitude in time.

ChemInform Abstract: SOLVENT EFFECTS ON THE ELECTRON-TRANSFER DISPROPORTIONATION RATE CONSTANT OF SEMITHIONINE RADICAL CATION

1975 ◽  
Vol 6 (26) ◽  
pp. no-no
Author(s):  
PETER D. WILDES ◽  
NORMAN N. LICHTIN ◽  
MORTON Z. HOFFMAN
Keyword(s):  
Electron Transfer ◽  
Radical Cation ◽  
Rate Constant ◽  
Solvent Effects

Characterization of Alcohol Solvents by the Empirical Polarity Parameters AN, Z, and ET(30)

1982 ◽  
Vol 37 (6) ◽  
pp. 684-687 ◽  
Author(s):  
Horst Elias ◽  
Michael Dreher ◽  
Sabine Neitzel ◽  
Harald Volz
Keyword(s):  
Benzyl Alcohol ◽  
Solvent Effects ◽  
Binary Solvent ◽  
Solvent Mixtures ◽  
Acceptor Number ◽  
Binary Solvent Mixtures ◽  
Alcohol Solvents ◽  
Polarity Parameters

AbstractThe acceptor number AN and the polarity parameters Z and ET(30) were determined for a series of alcohols applied as media in the study of kinetic solvent effects. The alcohols thus characterized are methanol, ethanol, 1-propanol, 1-butanol, 2-butanol, 2-methyl-2-butanol, 3-pentanol, 2-chloroethanol, 2-methoxyethanol, 2-phenylethanol, 2-cyanoethanol, benzyl alcohol, 3-ethyl-3-pentanol, 2,4-dimethyl-3-pentanol, and 3-ethyl-2,4-dimetliyl-3-pentanol. In addition, AN was determined for 1,2-dichloroethane and Z for the binary solvent mixtures methanol/2-methyl-2-butanol, ethanol/2,2,2-trifluoroethanol. and methanol/pyridine. The data obtained are correlated and the parameters AN, Z, and ET(30) are critically compared.

scholarly journals Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

2015 ◽  
Vol 17 (13) ◽  
pp. 8480-8490 ◽  
Author(s):  
Volker Lesch ◽  
Andreas Heuer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Dynamic Behavior ◽  
Solvent Effects ◽  
Room Temperature ◽  
Md Simulations ◽  
Charged Model

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([eMIM]+[ACE]−) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 500 ns length.

Molecular Dynamics with a Quantum-Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen

1996 ◽  
Vol 2 (2) ◽  
pp. 191-195 ◽  
Author(s):  
Haiyan Liu ◽  
Florian Müller-Plathe ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Sn2 Reaction

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

ChemPhysChem ◽  
2003 ◽  
Vol 4 (11) ◽  
pp. 1177-1182 ◽  
Author(s):  
Ute F. Röhrig ◽  
Irmgard Frank ◽  
Jürg Hutter ◽  
Alessandro Laio ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet
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