Revealing the role of different nitrogen functionalities in the drug delivery performance of graphene quantum dots: a combined density functional theory and molecular dynamics approach

The amount and type of nitrogen (N) functionalities in graphene quantum dots can be controlled by tuning the synthesis conditions, which gives rise to their diverse applications. Nitrogen-doped graphene quantum dots (N-GQDs) are highly biocompatible and their properties can be easily tuned. In this work, the role of different N-functionalities in the drug delivery performance of N-GQDs was investigated via molecular dynamics (MD) simulations and...