Analysis of interfacial water structure and dynamics in α-maltose solution by molecular dynamics simulation

Abstract

The structure and dynamic behavior of the interfacial water around an α-maltose molecule are studied by molecular dynamics (MD) simulations. It is found that 8 hydrogen bonds (H-bonds) are formed between water and hydroxyl groups of each ring in maltose. The results of the radial distribution function of water around maltose are consistent with the hydrogen bonding analysis. The calculated diffusion coefficient of water around the different atom types in maltose shows that no general trend can be found, which may suggest that the solvent mobility is not influenced significantly by the atom types in the carbohydrate molecule.