How homogeneous are the trehalose, maltose and sucrose water solutions ? An Insight from Molecular Dynamics simulations

TL;DR

This study uses molecular dynamics simulations to compare how trehalose, maltose, and sucrose interact with water, revealing differences in hydration, flexibility, and clustering that influence solution homogeneity and protective properties.

Contribution

It provides detailed molecular insights into the hydration and clustering behaviors of three disaccharides, highlighting trehalose's unique effects on water structure and solution homogeneity.

Findings

Trehalose binds more water molecules than maltose or sucrose.

Trehalose shows higher flexibility in solution.

Trehalose forms larger clusters than sucrose but smaller than maltose.

Abstract

The structural properties resulting from the reciprocal influence between water and three well-known homologous disaccharides, namely trehalose, maltose and sucrose, in aqueous solutions have been investigated in the 4-66 wt % concentration range by means of molecular dynamics computer simulations. Hydration numbers clearly show that trehalose binds to a larger number of water molecules than do maltose or sucrose, thus affecting the water structure to a deeper extent. Two-dimensional radial distribution functions of trehalose definitely reveal that water is preferentially localized at the hydration sites found in the dihydrate crystal, this tendency being enhanced when increasing trehalose concentration. In a rather wide concentration range (4-49 wt %), the fluctuations of the radius of gyration and of the glycosidic dihedral angles of trehalose indicate a higher flexibility with respect to maltose and sucrose. At sugar concentrations between 33 wt % and 66 wt %, the mean sugar cluster size and the number of sugar-sugar hydrogen bonds (HBs) formed within sugar clusters reveal that trehalose is able to form larger clusters than sucrose but smaller than maltose. These features suggest that trehalose-water mixtures would be more homogeneous than the two others, thus reducing both desiccation stresses and ice formation.