Modeling interactions of dsDNA inside single-walled nanotubes

Nanotubes (NTs) have unique physicochemical properties, and therefore, they have found various applications, especially in medicine and electronics. This study models the interaction of a double-stranded deoxyribonucleic acid (dsDNA) molecule inside carbon, boron nitride, silicon, molybdenum disulphide (MoS2), and tungsten disulphide (WS2) single-walled NTs by using the Lennard-Jones potential and a continuum approach. Explicit analytical expressions for the interaction energy are obtained to determine the preferred minimum-energy position of the dsDNA molecule inside the NTs. Furthermore, the encapsulation behavior of the dsDNA molecule inside these five types of NTs is compared. The results indicate that the encapsulation of the dsDNA molecule inside the NTs depends on the NT diameter. The results also indicate that DNA can be encapsulated inside NTs for applications in biosensors, drug and gene delivery systems, and biomaterials as well as for detecting biomolecules for biotechnology and medical science applications.