MODELING AND MOLECULAR DYNAMICS SIMULATION ON A HEXAGONAL GLYCOLIPID ASSEMBLY

Molecules with hydrophilic and hydrophobic domains are called amphiphiles. They aresurfactants and assemble in water into aggregates of various geometries.[1] Glycolipids, assignificant contents of the cell membrane, are amphiphiles with biological relevance.[2]Depending on molecular shape, temperature and water content a variety of structures withdifferent morphology can be observed. Here, we report the fully atomistic molecular dynamicsimulation of β-C8O-Glc in a normal hexagonal phase (HI). The simulation enables acomparison of molecular interactions for different glycolipid assemblies based on previouslyreported micellar and lamellar assemblies.[3]