▎ 摘　　要

Graphene quantum dots (GQDs) have become one of the potential materials in several applications. Recently, functionalization of GQDs with various functional groups is one of the hot spots of research. Chitosan (CS) biopolymer is used in functionalizing GQDs in order to enhance its mechanical properties. Molecular modeling with different levels including molecular dynamics; Quantum Mechanics as well Quantitative Structure Activity Relationship are widely applied to study emerging materials such as GQDs. As a computational case study, two interaction probabilities are proposed. Physical interaction mechanism through OH and NH2 of CS is most probable to occur. Feasibility of utilizing the functionalized GQD is studied in interacting with ibuprofen. The resultant structure seems to be stable and highly reactive. This ensures the feasibility of the usage of GQDs in biological applications after some modifications.