Biomolecular Solvation
Our focus is on the protein solvation by hydrated ionic liquids for a diversity of mole
fractions or ionic strengths.
The systems are analyzed at four levels of resolution:
First, properties representative for the entire protein like the protein-solvent interface
surface, the energy, or the root mean squared deviation and fluctuation, are interpreted.
Second, the first solvation shell of the protein was characterized in terms of coordination
numbers and mean residence times.
Third, certain regions of the protein were tracked down to be responsible for the
characteristic features found at the two previous levels.
Fourth, the characterization of the whole system and its components was done at the
mesoscopic level: The atomistic charge distributions were replaced by a dielectric polarization.
Considering the above mentioned properties as a function of the mole fraction or ionic strength two characteristic transition points can be figured out. The first one refers to the transition from the pure aqueous system to the ionic solution. The second characteristic point, corresponds to the transition from the ionic solution to the hydrated ionic melt.
