Protein structure and dynamics in ionic liquids. Insights from molecular dynamics simulations studies
Article Abstract:
The molecular simulation study of an enzyme, the serine protease cutinase from Fusarium solani pisi, in two ionic liquids (ILs) is described. The studies have shown that the ILs have stripped off most of the water from the enzyme surface in a degree similar to that found for polar organic solvents such as acetonitrile, and that the remaining waters at the enzyme surface are organized in many small clusters.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
User Contributions:
Comment about this article or add new information about this topic:
Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field
Article Abstract:
The parametrization of two room-temperature ionic liquids (RTILs), 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][P[F.sub.6]]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][N[O.sub.3]]), is provided in the context of the GROMOS96 43A1 force field (FF). The ionic radial/spatial distributions, pi interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
The sulfur dioxide-1-butyl-3-methylimidazolium bromide interaction: Drastic changes in structural and physical properties
Article Abstract:
The interaction between minor amounts of S[O.sub.2] and crystalline 1-butyl-3-methyl-imidazolium bromide (BMIBr) which causes immediate melting of the ionic liquid as well as dramatic decrease in its viscosity is described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Probing polar solvation dynamics in proteins: A molecular dynamics simulation analysis. Potential energy surface and molecular dynamics of MbNO: Existence of an unsuspected FeON minimum
- Abstracts: Force field of the TMGL ionic liquid and the solubility of S[O.sub.2] and C[O.sub.2] in the TMGL from molecular dynamics simulation
- Abstracts: Configurational entropies of lipids in pure and mixed bilayers from atomic-level and coarse-grained molecular dynamics simulations
- Abstracts: Determination of the interfacial characteristics of a series of Bolaamphiphilic poly(fluorooxetane) surfactants through molecular dynamics simulation
- Abstracts: Protic ionic liquids: Solvents with tunable phase behavior and physicochemical properties. Nonionic urea surfactants: Formation of inverse hexagonal lyotropic liquid crystalline phases by introducing hydrocarbon chain unsaturation