Interaction of water with α,α-trehalose in solution: molecular dynamics simulation approach

Abstract

Molecular simulations of an aqueous solution of α,α-trehalose (α-D-glucopyranosylα-D-glucopyranoside) have been carried out to further the understanding of the effect of α,α-trehalose as a protecting agent against water stress in biological systems. The hydrogen-bond network and water dynamics were found to be only slightly altered compared with pure water (SPC/E model). Some internal hydrogen bonds in trehalose stabilize the conformation that was found to have glycosysidic dihedral angles of 215° and 216°. It is found that trehalose can fit into a water structure involving at least ten water molecules per trehalose. Results support the view that the ability of trehalose to protect against water stress is due to the stabilization of biological structures and not to modification of the properties of water.