The wetting behavior of aqueous imidazolium based ionic liquids: a molecular dynamics study

The structure of Candida rugosa lipase can be affected by solvents used in the enzymatic reactions. Using molecular dynamics simulation as a tool to study the Candida rugosa lipase structure, we studied the effect of various solvent systems, such as water, water-methanol, and water-methanol-ionic liquid. These solvent systems have been chosen because lipase is able to function in both aqueous and non-aqueous medium. In this study, pyridinium (Py)-based ionic liquids were selected as co-solvent. The MD simulation was run for 50 nanoseconds for each solvent system at 328 K. In the case of water-methanol-ionic liquids solvent systems, the total number of the ionic liquids added were varied: 222, 444, and 888 molecules. Water was used as the reference solvent system. The structure of Candida rugosa lipase in water-methanol system significantly changed from the initial structure as indicated by the RMSD value, which was about 6.4 Å after 50 ns simulation. This value was relatively higher compared to the other water-methanol solvent system containing ionic liquid as co-solvent, which were 2.43 Å for 4Py-Br, 2.1 Å for 8Py-Br, 3.37 Å for 4Py-BF4 and 3.49 Å for 8Py-BF4 respectively. Further analysis by calculating the root mean square fluctuation (RMSF) of each lipase residue found that the presence of ionic liquids could reduce changes in the enzyme structure. This happened because the anion component of the ionic liquid interacts relatively more strongly with residues on the surface of the protein as compared to methanol, thereby lowering the possibility of methanol to come into contact with the protein.

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Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00698a ◽

2018 ◽

Vol 20 (15) ◽

pp. 9796-9805 ◽

Cited By ~ 2

Author(s):

Hailong Peng ◽

Momoji Kubo ◽

Hayato Shiba

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Alkyl Chains ◽

Different Temperatures ◽

Long Time

The isotropic to mesophase transition upon the long-time annealing of a 1-dodecyl-3-methylimidazolium hexafluorophosphate ionic liquid at different temperatures is illustrated.

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A theoretical study on mixtures of amino acid-based ionic liquids

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08533h ◽

2018 ◽

Vol 20 (15) ◽

pp. 10213-10223 ◽

Cited By ~ 5

Author(s):

Cesar Herrera ◽

Mert Atilhan ◽

Santiago Aparicio

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Amino Acid ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Liquid Mixtures ◽

Microscopic Level ◽

Dynamics Simulations

Ionic liquid mixtures containing amino acid anions are studied at the microscopic level using molecular dynamics simulations.

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The effect of alkyl chain length on the structure and thermodynamics of protic–aprotic ionic liquid mixtures: a molecular dynamics study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00575c ◽

2018 ◽

Vol 20 (15) ◽

pp. 9938-9949 ◽

Cited By ~ 8

Author(s):

Borja Docampo-Álvarez ◽

Víctor Gómez-González ◽

Trinidad Méndez-Morales ◽

Julio R. Rodríguez ◽

Oscar Cabeza ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Chain Length ◽

Alkyl Chain ◽

Molecular Complexes ◽

Liquid Mixtures ◽

Alkyl Chain Length ◽

Ideal Behavior

Mixtures of protic and aprotic ionic liquids exhibit non-ideal behavior with increasing alkyl chain length, caused by the formation of molecular complexes.

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When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04566e ◽

2015 ◽

Vol 17 (47) ◽

pp. 31947-31955 ◽

Cited By ~ 10

Author(s):

Sergey A. Kislenko ◽

Victoria A. Nikitina ◽

Renat R. Nazmutdinov

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Self Assembled Monolayers ◽

Assembled Monolayers ◽

Self Assembled ◽

Dynamics Simulations

Molecular dynamics simulations were performed to address the permeability of defectless alkanethiol self-assembled monolayers (SAMs) on charged and uncharged Au(111) surfaces in 1-butyl-3-methylimidazolium ([bmim][BF4]) room-temperature ionic liquid (IL).

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Rheology of phosphonium ionic liquids: a molecular dynamics and experimental study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08349a ◽

2018 ◽

Vol 20 (15) ◽

pp. 10193-10203 ◽

Cited By ~ 11

Author(s):

Sten Sarman ◽

Yong-Lei Wang ◽

Patrick Rohlmann ◽

Sergei Glavatskih ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Ionic Liquid ◽

Ionic Liquids ◽

Phosphonium Ionic Liquids

Comparison between the theoretical and experimental viscosity of an ionic liquid.

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Heterogeneous dynamics of ionic liquids in confined films with varied film thickness

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02843k ◽

2014 ◽

Vol 16 (38) ◽

pp. 20731-20740 ◽

Cited By ~ 21

Author(s):

Yong-Lei Wang ◽

Zhong-Yuan Lu ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ionic Liquids ◽

Film Thickness ◽

Molecular Dynamics Simulations ◽

Dynamical Behavior ◽

Heterogeneous Dynamics ◽

Dynamics Simulations

Dynamical behavior and characteristics of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid (IL) in confined films with varied film thickness have been investigated using atomistic molecular dynamics simulations.

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