Interaction of Graphene and its Oxide with Lipid Membrane: A Molecular Dynamics Simulation Study

Graphene nanosheet has exhibited an increasing prospect in various biomedical applications because of its extraordinary properties. Meanwhile, recent experiments have shown that graphene has antibacterial activity or cytotoxicity and can cause cell membrane damage. Therefore, it is necessary to understand the interactions between graphene and cell membrane to avoid its adverse effects. Here, we use molecular dynamics simulation to explore these interactions. The results show that pristine graphene (PG) can readily penetrate into the bilayer and has no effect on the integrity of membrane. When graphene oxide (GO) is embedded in the membrane, several lipids are pulled out of the membrane to the surface of GO, resulting in the pore formation and water molecules flowing into the membrane. The difference between PG and GO in the membrane originates from GO’s oxygen-contained groups, which enhance the adsorption of the lipids on GO surface. However, the main interactions between GO and membrane are still determined by the strong dispersion interactions between its hydrophobic domains and the lipid tails of the bilayer. Therefore, the toxicity of coated GO can be weakened, since its hydrophobic domains are screened by polymers. The findings may offer new perspective for better designing GO based nanocarrier or antibiotics and other biomedical applications.