▎ 摘　　要

In this study, the adsorption of Paclitaxel (PTX) drug molecule onto graphene doped with nitrogen atoms (N-doped graphene) in vacuum and aqueous environments has been investigated. To do this, we have employed a series of very accurate molecular dynamics (MD) simulations to reveal the effect of N atoms concentration on drug molecule adsorption. The critical value of N adatoms is obtained. The water concentration, adsorption energy, and average distance of drug molecule from surface are calculated. Overall, our findings provide crucial information for the performance of N-doped graphene in drug delivery.