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Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

Abstract

Water-monosaccharide coupled interactions are essential for the function, stability, and dynamics of all glycans. Using molecular dynamics simulations, we investigated the effects of temperature, concentration, and monosaccharide isomer on the hydration structure and water dynamics in the hydration shell of monosaccharides in solution. We found that perturbations of the hydrogen bond (H-bond) network in the first hydration shell around each monosaccharide molecule can be separated into two regions: one rich in water molecules with donor H-bonds (in the 2.4–2.8 Å region) and the other rich in water molecules with abundant acceptor H-bonds (in the 2.8–3.3 Å region). Moreover, we investigated the dependencies of clustering and conversion of the conformers of the monosaccharides on temperature and concentration. Increasing concentration enhances monosaccharide clustering in all the monosaccharide solutions, while cluster formation does not depend on temperature. In the clusters, some water molecules in the hydration shell are replaced with monosaccharide oxygen atoms, which contributes to the shrinkage of the hydration shell with increasing monosaccharide concentration. The monosaccharides basically adopt one of two conformers, the stable chair or the unstable boat conformer. We revealed that the hydration structures of the boat and chair conformers were dramatically different. As temperature increases, the ratio of the chair conformer decreases. Thus, the conversion of conformers strongly affects the hydration structure around the monosaccharide. These results are critical to understand the important roles of hydration structure in glycan solutions.

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Publication details

The article was received on 13 Apr 2017, accepted on 12 May 2017 and first published on 12 May 2017


Article type: Paper
DOI: 10.1039/C7CP02392H
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

    K. Tomobe, E. Yamamoto, M. Yasui and K. Yasuoka, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02392H

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