▎ 摘　　要

Graphene-hyaluronic acid (HA) composites have desirable physicochemical properties for various biomedical applications. However, pure graphene lacks functional groups for interactions with HA. Thus, surface modification of graphene is frequently required for tailoring their interactions. In this work, interactions of HA and modified graphene were investigated by the density functional theory. Graphene was simulated to be modified with -OH, -COOH, O-containing, N-containing, or N-O-containing groups. Results indicated that their interactions could be effectively tuned through introduction of these functional groups. Strongest interactions were found between HA and graphene modified with the combination of -OH, -COOH, and epoxy groups. The results are expected to provide useful information assisting the design and preparation of HA-graphene composites for biomedical applications requiring different properties.