Hydrated Ionic Liquids with and without Solute: The Influence of Water Content and Protein Solutes.

In this computational study, the network of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate/water mixtures is analyzed in the presence (and absence) of the protein ubiquitin and a zinc finger motif. Thereby, common radial distribution functions are decomposed into contributions from different Voronoi shells, and the mutual orientation of cations, anions, and water in the bulk phase as a function of the water mole fraction is discussed. Single particle translation and the reorientation of the dipolar axis seem to follow hydrodynamic relations.

On the influence of hydrated ionic liquids on the dynamical structure of model proteins: a computational study.

The solvation of the protein ubiquitin (PDB entry "1UBQ") in hydrated molecular ionic liquids was studied for varying water content or, equivalently, a diversity of ionic strengths. The cations and anions were 1-ethyl-3-methylimidazolium and trifluoromethanesulfonate, respectively. The protein's shape and stability as well as the solvation structure, the shell dynamics and the shell resolved dielectric properties were investigated by means of molecular dynamics simulations.

Solvation studies of a zinc finger protein in hydrated ionic liquids.

The solvation of the zinc finger protein with the PDB-ID “5ZNF” in hydrated ionic liquids was studied at varying water content. 1-Ethyl-3-methylimidazolium and trifluoromethanesulfonate were the cation and anion, respectively. The protein stability as well as the solvation structure, the shell dynamics and the shell resolved dielectric properties were investigated by means of molecular dynamics simulations.

Evidence for a novel bisacylphosphine oxide photoreaction from TRIR, TREPR and DFT studies.

Magnetic field effects on the photolysis of homogeneous solutions containing (2,4,6-trimethylbenzoyl)diphenylphoshine oxide, MAPO, and bis(2,4,6-trimethylbenzoyl)phenylphosphine oxide, BAPO, were studied using time-resolved infrared spectroscopy. The two molecules display distinctly different field dependences in conflict with established photochemistry. Time-resolved EPR was employed to examine the photochemistry in detail, resulting in the detection of previously unobserved radical species when BAPO was photoexcited in alcoholic solvents.