▎ 摘　　要

Due to the unique structural and mechanical properties, graphene quantum dots (GQDs) are considered as potential candidates in the field of biosensors, bioimaging, and drug delivery etc. In this work, the adsorption of protein villin headpiece (HP35) on GQDs with different sizes was investigated by molecular dynamics simulations. The simulation results identified the key role of the pi-pi stacking interactions between the aromatic residues of HP35 and GQDs as the binding site. More importantly, with the increase of GQD size, the amount and binding strength of adsorbed residues increase, and sequentially enhance the structure change of adsorbed protein, verified by various analysis of protein structures etc. These findings may improve the understanding of the cytotoxicity and biosafety of GQDs, and hence promote the design and application of GQDs-based biomedical devices.