title: Differential effects of oligosaccharides on the hydration of simple cations.
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.
authors.affiliation: Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstrasse 40, Kiel, Germany.
authors.forename: Mats
authors.initials: M
authors.lastname: Eriksson
authors.forename: Thisbe K
authors.initials: TK
authors.lastname: Lindhorst
authors.forename: Bernd
authors.initials: B
authors.lastname: Hartke
mesh_terms: D002118:Calcium / Q000737:chemistry; D002240:Carbohydrate Sequence; D002412:Cations / Q000737:chemistry*; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry; D019276:Glycocalyx / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry; D011506:Proteins / Q000737:chemistry; D012964:Sodium / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D002412:Cations; D008670:Metals; D009844:Oligosaccharides; D011506:Proteins; D014867:Water; D004247:DNA; D012964:Sodium; D008274:Magnesium; D011188:Potassium; D002118:Calcium