Li Wen, Cheng Shun, Wang Bin, Mao Zheng, Zhang Jianhua, Zhang Youyu, Liu Qing Huo
Institute of Electromagnetics and Acoustics, and Department of Electronic Science, Xiamen University Xiamen 361005 P. R. China
Nanjing Institute of Technology No.1 Hongjing Avenue of Jiangning District Nanjing 211167 China
RSC Adv. 2021 Jul 5;11(38):23589-23596. doi: 10.1039/d0ra09184g. eCollection 2021 Jul 1.
The study of interactions between biomolecules and carbon nanotubes (CNTs) is of great importance in CNT-based drug delivery systems and biomedical devices. In this work, the transport of polyarginine (R8) peptide through CNTs under an external electric field was investigated all-atom molecular dynamics (AAMD) simulation. It was found that the electric field can assist the R8 peptide to overcome the resistance and make the transport smooth. Moreover, the efficiency of transport was improved with the increasing intensity of the electric field in a suitable range. In addition, we also investigated the effects of different types of CNTs on the transport of the R8 peptide and found that the single-walled carbon nanotube (SWCNT) was more suitable for transporting the R8 peptide than the double-walled carbon nanotube (DWCNT) due to its lower energy barrier to the R8 peptide. All these findings shed light on the role of the electric field on the transport of the R8 peptide through CNTs and also gave some valuable insights into the effects of CNT types on the transport process of the peptide.
生物分子与碳纳米管（CNT）之间相互作用的研究在基于碳纳米管的药物递送系统和生物医学装置中具有重要意义。在这项工作中，通过全原子分子动力学（AAMD）模拟研究了聚精氨酸（R8）肽在外部电场作用下通过碳纳米管的传输情况。研究发现，电场可协助R8肽克服阻力，使传输过程更加顺畅。此外，在合适的范围内，随着电场强度的增加，传输效率得到提高。另外，我们还研究了不同类型碳纳米管对R8肽传输的影响，发现单壁碳纳米管（SWCNT）比双壁碳纳米管（DWCNT）更适合传输R8肽，因为其对R8肽的能量屏障更低。所有这些发现揭示了电场在R8肽通过碳纳米管传输过程中的作用，也为碳纳米管类型对肽传输过程的影响提供了一些有价值的见解。
