▎ 摘　　要

Graphene quantum dots (GQDs) are increasingly being recognized as anti-cancer drug carriers, e.g., doxorubicin delivery, in many experiments. In this work, the structure, thermodynamics and dynamic properties of model drugs (doxorubicin and deoxyadenosine) translocating into a POPC lipid membrane with the assistance of GQDs were investigated via MD simulation and free energy calculation. The simulation results imply that GQD19 can facilitate the permeation of model drugs into the lipid membrane on the nanosecond timescale with less deformation of the cell membrane structure. More importantly, free energy calculations further revealed that the translocation free energy of doxorubicin or deoxyadenosine permeating into the lipid bilayer could be significantly reduced with the assistance of GQD19. Our results suggest that GQDs with appropriate size may assist in the drug delivery process by reducing the translocation free energy permeating into the biomembrane. These results may promote the molecular design and application of GQD-based drug delivery systems.