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Abstract

Glycolipids mediate stable membrane adhesion of potential biological relevance. In this article, we investigate the <i>trans</i>- and <i>cis</i>-interactions of glycolipids in molecular dynamics simulations and relate these interactions to the glycolipid-induced average separations of membranes obtained from neutron scattering experiments. We find that the <i>cis</i>-interactions between glycolipids in the same membrane leaflet tend to strengthen the <i>trans</i>-interactions between glycolipids in apposing leaflets. The <i>trans</i>-interactions of the glycolipids in our simulations require local membrane separations that are significantly smaller than the average membrane separations in the neutron scattering experiments, which indicates an important role of membrane shape fluctuations in glycolipid <i>trans</i>-binding. Simulations at the experimentally measured average membrane separations provide a molecular picture of the interplay between glycolipid attraction and steric repulsion of the fluctuating membranes probed in the experiments.