MOLECULAR DYNAMICS STUDY OF PTX ADSORPTION ONTO N-DOPED GRAPHENE IN VACUUM AND AQUEOUS ENVIRONMENTS

A Azizi and S Ebrahimi, NANO, 9, 1450088 (2014).

DOI: 10.1142/S179329201450088X

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.

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