Abstract
According to our recent NMR study, trehalose forms an intermolecular complex with benzene in aqueous solution, To elucidate the main driving force of such complex formation, we calculated the potential of mean force (PMF) as a function of the distance (R) between the center of mass of trehalose and that of benzene, PMF exhibited the single minimum at a value of R≈5Å, where the benzene molecule was located around the C1(C1') and C2(C2') methine groups and the exocyclic methylene groups of the trehalose. This structure was in good agreement with that predicted from the ^1H-^1H NOESY measurements. On the other hand, the MD simulation of the aqueous solution of trehalose indicated that dehydration pockets are present around C1(C1') and C2(C2') atoms and the exocyclic methylene groups. The positions of such pockets were shown to coincide with the regions where the benzene is located with a high probability. In conclusion, benzene binds to trehalose in a fashion that dehydration penalty, accompanied by intermolecular complex formation, is minimized.
