Molecular Dynamics Studies of the Hydration of α,α-Trehalose

摘要

Molecular dynamics simulations have been used to model the aqueous solvation of the nonreducing sugar α,α-trehalose. The anisotropic structuring or water around the trehalose molecule was calculated in a Cartesian coordinate frame fixed with respect to the sugar molecule by averaging water positions over the trajectories and was plotted in two and three dimensions relative to the sugar. The hydrogen bonding of this sugar to solvent was calculated and compared to other sugar solutes.