期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 10, 页码 3911-3928出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300191s
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资金
- FWF Austrian Science Fund [P19807]
- Austrian Science Fund (FWF) [P19807] Funding Source: Austrian Science Fund (FWF)
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.
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