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Carbohydrates such as the trisaccharide motif LeX are key constituents ofcell surfaces. Despite intense research, the interactions between carbohydratesof apposing cells or membranes are not well understood. In this article, weinvestigate carbohydrate-carbohydrate interactions in membrane adhesion as wellas in solution with extensive atomistic molecular dynamics simulations thatexceed the simulation times of previous studies by orders of magnitude. ForLeX, we obtain association constants of soluble carbohydrates, adhesionenergies of lipid-anchored carbohydrates, and maximally sustained forces ofcarbohydrate complexes in membrane adhesion that are in good agreement withexperimental results in the literature. Our simulations thus appear to providea realistic, detailed picture of LeX-LeX interactions in solution and duringmembrane adhesion. In this picture, the LeX-LeX interactions are fuzzy, i.e.LeX pairs interact in a large variety of short-lived, bound conformations. Forthe synthetic tetrasaccharide Lac 2, which is composed of two lactose units, weobserve similarly fuzzy interactions and obtain association constants of bothsoluble and lipid-anchored variants that are comparable to the correspondingassociation constants of LeX. The fuzzy, weak carbohydrate-carbohydrateinteractions quantified in our simulations thus appear to be a generic featureof small, neutral carbohydrates such as LeX and Lac 2.

Weak carbohydrate-carbohydrate interactions in membrane adhesion are fuzzy and generic