Eriksson, Mats, Lindhorst, T. K. and Hartke, Bernd (2008) Differential effects of oligosaccharides on the hydration of simple cations. Journal of Chemical Physics, 128 (10). pp. 105105-1. DOI 10.1063/1.2873147.

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Abstract

Changed ion hydration properties near surfaces, proteins, and deoxyribose nucleic acid have been reported before in the literature. In the present work, we extend this work to carbohydrates: We have performed classical-mechanical molecular dynamics simulations to study solvation properties of simple cations of biological relevance (Na(+),K(+),Mg(2+),Ca(2+)) in explicit water, near single and multiple oligosaccharides as glycocalyx models. We find that our oligosaccharides prefer direct contact with K(+) over Na(+), but that the Na(+) contacts are longer lived. These interactions also lead to strong but short-lived changes in oligosaccharide conformations, with oligosaccharides wrapping around K(+) with multiple contacts. These findings may have implications for current hypotheses on glycocalyx functions.

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