Molecular modelling of translocation of biomolecules in carbon nanotubes: method, mechanism and application

Abstract

Biomolecule translocation through carbon nanotubes (CNTs) has generated a great deal of interest in the last decades due to the potential applications to biosensors, drug delivery, gene therapy, etc. Understanding the mechanism of biomolecules’ translocation process through CNTs could facilitate its potential use in these fields. Theoretical calculations have provided a lot of wealth and useful information in this research field besides experimental studies. In particular, molecular simulation has become a powerful tool in the field of biomolecules and nanoscale materials, which shed a light on the research of nanoscale dynamics of biomolecule translocation. This article reviews the recent development of molecular modelling on the biomolecules’ translocation through CNTs. We discuss the effects of diameter, length, chirality of CNTs, etc. as well as the experiments results of these factors on the biomolecules’ translocation processes. The mechanism and pathway of biomolecules’ translocation through CNTs were summarised based on the free energy landscape.