Journal
FRONTIERS IN MOLECULAR BIOSCIENCES
Volume 8, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fmolb.2021.754654
Keywords
glycolipids; carbohydrate-carbohydrate interactions; LewisX carbohydrate; membrane adhesion; membrane shape fluctuations; molecular dynamics (MD) simulations; neutron scattering
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Funding
- International Max Planck Research School (IMPRS) on Multiscale Bio-Systems
- German Research Foundation (DFG) via the Emmy Noether grant [SCHN 1396/1]
- JSPS [JP19H05719]
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This study investigates the trans- and cis-interactions of glycolipids through molecular dynamics simulations and their relationship with the average separations of membranes obtained from neutron scattering experiments. The findings suggest that the interactions between glycolipids in the same membrane leaflet strengthen the interactions between glycolipids in apposing leaflets. The simulations also indicate the importance of membrane shape fluctuations in glycolipid trans-binding.
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.
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