مشخصات پژوهش

عنوان	MOLECULAR DYNAMICS STUDY OF PTX ADSORPTION ONTO N-DOPED GRAPHENE IN VACUUM AND AQUEOUS ENVIRONMENTS
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	PTX molecule, graphene, adsorption, molecular dynamics
چکیده	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 e®ect 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 ̄ndings provide crucial information for the performance of N-doped graphene in drug delivery.
پژوهشگران	سعداله ابراهیمی (نفر دوم)، علی عزیزی (نفر اول)