Abstract
Glycolipids mediate stable membrane adhesion of potential biological relevance. In this article, we investigate the trans- and cis-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 cis-interactions between glycolipids in the same membrane leaflet tend to strengthen the trans-interactions between glycolipids in apposing leaflets. The trans-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 trans-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.
Highlights
Glycolipids are abundant components of biological membranes and play important roles in cell–cell interactions (Schnaar, 2004; Day et al, 2015; Varki, 2017; Poole et al, 2018) and the interactions of stacked membranes in cellular organelles (Stoffel and Bosio, 1997; Boudiere et al, 2014)
We present detailed results for the trans- and cisinteractions between glycolipids in membrane adhesion from atomistic molecular dynamics (MD) simulations and relate these interactions to the glycolipid-induced average separations of membranes obtained from neutron scattering experiments
Reported results for the trans-interaction of a single LewisX (LeX) glycolipid pair obtained in the simulation system of Figure 1A led to membrane adhesion energies mediated by LeX glycolipids and maximally sustained forces of trans-complexes of LeX glycolipids in good agreement with experimental results (Kav et al, 2020), which indicates that our simulations provide a realistic picture of glycolipid interactions in membrane adhesion
Summary
Glycolipids are abundant components of biological membranes and play important roles in cell–cell interactions (Schnaar, 2004; Day et al, 2015; Varki, 2017; Poole et al, 2018) and the interactions of stacked membranes in cellular organelles (Stoffel and Bosio, 1997; Boudiere et al, 2014). Reported results for the trans-interaction of a single LewisX (LeX) glycolipid pair obtained in the simulation system of Figure 1A led to membrane adhesion energies mediated by LeX glycolipids and maximally sustained forces of trans-complexes of LeX glycolipids in good agreement with experimental results (Kav et al, 2020), which indicates that our simulations provide a realistic picture of glycolipid interactions in membrane adhesion. We extend these previous simulation results by quantifying the transinteractions between glycolipids embedded in apposing membrane leaflets and the cis-interactions of glycolipids embedded in the same membrane leaflet in a variety of simulation systems (see Figure 1).
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