Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 10, Pages 3911-3928Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300191s
Keywords
-
Funding
- FWF Austrian Science Fund [P19807]
- Austrian Science Fund (FWF) [P19807] Funding Source: Austrian Science Fund (FWF)
Ask authors/readers for more resources
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. Using the body-fixed frame as an alternative reference system, translation and rotation can be decomposed into contributions along and about the axes of a well-defined orthogonal trihedron, thus elucidating the principal motions of the cations and anions as a function of the water mole fraction. The structural dipolar orientation may be correlated with single particle dynamics and can be characterized by the static collective Kirkwood order parameter.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available