Molecular dynamics simulation of Guerbet glycolipid self-assembly

Glycolipids are sugar-based amphiphiles with crucial roles in many biological processes. Under thermotropic and lyotropic conditions, glycolipids can self-assemble into a variety of mesophases. Due to the hygroscopic nature of the sugar head groups, fully dried glycolipids are difficult to study in experiments. Here, we applied a molecular dynamics simulation workflow to systematically explore the packing behavior of more than 20 dry Guerbet glycolipids with varying sugar stereochemistry and tail length, highlighting network phase formation. Our results reveal that the self-assembly of glycolipids is highly sensitive to stereochemistry. In addition, tuning the tail length can effectively adjust the interfacial curvature, leading to the emergence of network phases. In-depth analysis on hydrogen-bond formation further elucidates the preferred molecular alignment. Overall, this work provides an atomistic perspective of glycolipid self-assembly, shedding light on the packing mechanism in amphiphiles.