Structure of water molecules in aqueous solutions of di-and penta- d-glucopyranoses using molecular dynamics simulation

• Published in: Journal of molecular structure. Theochem 2003-11, Vol.639 (1), p.69-86
• Main Authors: Umemura, Myco, Hayashi, Soichi, Nakagawa, Tetsuo, Urakawa, Hiroshi, Kajiwara, Kanji
• Format: Article
• Language: English
• Subjects: Cellopentaose; Maltopentaose; Molecular dynamics simulation; Molecular motion of water; Static structure of water molecules
• ISSN: 0166-1280; 1872-7999
• DOI: 10.1016/j.theochem.2003.07.010

Static and dynamic structures of water molecules have been inspected in aqueous solutions of di-and penta-α- and -β- d-glucopyranose (maltose, cellobiose, maltopentaose, and cellopentaose) outside the first hydration shell around the saccharides, using a molecular dynamics simulation which includes all degrees of freedom concerning atomic motion. The aim is to inspect the solute effect on water molecules in the aqueous solution systems corresponding to the length or the kind of the glycosidic linkage. We use the partial radial distribution function and two kinds of angular distribution functions for the static analysis, and find peculiarities in the solutions of both α-linked saccharides, maltose and maltopentaose. The broadness of the hydrogen bond network distribution in the maltose solution is particularly related to the translational motion of water molecules which is slowest in the maltose solution. The rotational motion of water molecules is significantly slow in the cellopentaose solution. The solute effect can be detected outside the first hydration shell around the solute, and is most noticeable in the translational motion.