石墨烯基药物传输系统结合强度和药物扩散的分子动力学研究

摘要

In this work ,we built graphene‐drug systems by loading a varied size of graphene sheets with four types of anticancer drug molecules ,respectively ,including CE6 ,DOX ,MTX ,and SN38 .Then we carried out molecular dynamics calculations to investigate the binding strength and drug diffusion behaviors of the complex systems with focuses on the effects of the sizes of graphene sheets and the number and types of drug molecules as well as the loading modes .Our calculations show that the deformation of graphene is critical to determining the drug‐graphene binding energy .The boundary of graphene sheets constrains the diffusion of drug molecules . The double‐side loading leads to slower diffusion of drug molecules relative to the single‐side loading .%通过在石墨烯片层上分别搭载抗癌药物分子CE6、DOX、M TX、SN38，构建多种石墨烯‐药物分子复合体系。然后通过分子动力学模拟考察石墨烯片层大小、药物分子的种类、数目以及搭载方式对复合体系结合强度和药物分子扩散的影响。计算表明，石墨烯片的形变对石墨烯和药物分子的结合有决定作用。石墨烯片的边界对药物分子的扩散有限制作用；相比单面搭载药物分子，双面搭载通常会延缓药物分子的扩散。