Interactions between amphiphilic nanoparticles coated with striped hydrophilic/hydrophobic ligands and a lipid bilayer

Abstract

Due to their unique physicochemical properties, nanoparticles play an important role in the fields of nanomedicine and so on. In this paper, the interactions between the nanoparticles coated with striped hydrophilic and hydrophobic ligands and a lipid bilayer are investigated by using the coarse-grained molecular dynamics simulation. This study focuses on the effects of the density of the ligands, the ratio of the hydrophilic ligands to the hydrophobic ligands, and the rigidity of the ligands on the interactions of the nanoparticles with the lipid bilayer. The results show that the nanoparticles interact with the lipid bilayer in two different ways. The nanoparticle with a small size, a large ratio of hydrophilic ligands to the hydrophobic ligands, and flexible ligands can readily be inserted into the lipid bilayer, and the nanoparticle rotation is very crucial to the insertion of the nanoparticle into the bilayer. However, the nanoparticle with a large size, a small ratio of hydrophilic ligands to hydrophobic ligands, and rigid ligands can only be adsorbed on the surface of the lipid bilayer. This work provides an effective method to modulate the interactions of the amphiphilic nanoparticles with the lipid bilayers and some insights into the applications of the nanoparticles in drug delivery, cell imaging, etc.