We have developed tools to study selective and preferential solvation and used them to model disaccharides in water-DMSO mixed solvent where we could see tendency to a clear preferential solvation [Vishnyakov, Widmalm & Laaksonen, Angew. Chem., Int’l Ed. 39, 140 (2000)]. Hydration structure around sugar molecules is rather spectacular depending on the numerous hydroxyl groups in carbohydrates. In fact, hydration shell controls much of the conformational degrees of freedom. We have developed methods to calculate and display the three-dimensional hydration structure [Vishnyakov, Widmalm & Laaksonen, J.Mol. Graph. & Model. 19,338 (2001)]. 

Using intermolecular 2D 1H NOESY experimentalists are now able obtain detailed information of solvation shells around organic drug molecules and biomolecules in mixed solvents and in two-phase systems.
In a recent project we have studied preferential solvation of the simple alcohol phenol in two mixed solvents; acetonitrile-water and ethanol-water.   For modelling purposes phenol is attractive, since it has a hydrophobic and hydrophilic part. Also, the solvent mixtures have interesting properties due to their different hydrogen bond donor abilities and the liquid structure, which in the case of the acetonitrile-water mixture manifests itself as self-association. We anticipate that MD simulations and intermolecular NOE measurements would provide a powerful combination in studies of three dimensional solvation structure and dynamics around macromolecules in solutions and in solvent mixtures in particular. In Figure are local molar fractions of water as a function of distance from three positions in phenol.  Top: ethanol-water mixture. Bottom: acetonitrile-water mixture.  The three different positions are the center-of-mass (COM) of phenol (black), the para carbon (red) and the hydroxyl oxygen (blue) [Dahlberg & Laaksonen, J. Phys. Chem. A, 110, 2253 (2006).]