Issue 38, 2021

The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation

Abstract

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 via 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.

Graphical abstract: The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation

Article information

Article type
Paper
Submitted
28 Oct 2020
Accepted
14 Jun 2021
First published
05 Jul 2021
This article is Open Access
Creative Commons BY license

RSC Adv., 2021,11, 23589-23596

The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation

W. Li, S. Cheng, B. Wang, Z. Mao, J. Zhang, Y. Zhang and Q. H. Liu, RSC Adv., 2021, 11, 23589 DOI: 10.1039/D0RA09184G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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