Effect of Shape on the Entering of Graphene Quantum Dots into a Membrane: A Molecular Dynamics Simulation

[Image: see text] Graphene quantum dots (GQDs), a new quasi-zero-dimensional nanomaterial, have the advantages of a smaller transverse size, better biocompatibility, and lower toxicity. They have potential applications in biosensors, drug delivery, and biological imaging. Therefore, it is particularly important to understand the transport mechanism of the GQDs on the cell membrane. In particular, the effect of the GQD shapes on the translocation mechanism should be well understood. In this study, the permeation process of the GQDs with different shapes through a 1-palmitoyl-2-oleoylphosphatidylcholine membrane was studied using molecular dynamics. The results show that all small-sized GQDs with different shapes translocated through the lipid membrane at a nanosecond timescale. The GQDs tend to remain on the surface of the cell membrane; then, the corners of the GQDs spontaneously enter the cell membrane; and, finally, the entire GQDs enter the cell membrane and tend to stabilize in the middle of the cell membrane. Moreover, the GQDs do not induce notable damage to the cell membrane, indicating that they are less toxic to cells and can be used as a potential biomedical material.