ANALYSIS OF INTERFACIAL WATER-STRUCTURE AND DYNAMICS IN ALPHA-MALTOSESOLUTION BY MOLECULAR-DYNAMICS SIMULATION

The structure and dynamic behavior of the interfacial water around an alpha-maltose molecule are studied by molecular dynamics (MD) simulati ons. It is found that 8 hydrogen bonds (H-bonds) are formed between wa ter and hydroxyl groups of each ring in maltose. The results of the ra dial distribution function of water around maltose are consistent with the hydrogen bonding analysis. The calculated diffusion coefficient o f wafer around the different atom types in maltose shows that no gener al trend can be found, which may suggest that the solvent mobility is not influenced significantly by the atom types in the carbohydrate mol ecule.