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.

Analysis, Proteases, Molecular dynamics, Ionic solutions, Mechanical properties, Structure, Chemical properties

---

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.

Phosphates

---

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.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Sulfur Dioxide, Bromides, Sulphur dioxide, Bromides (Chemistry)

Similar abstracts:

• 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

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.