Molecular Dynamics Study on Encapsulation of Double Stranded Nucleic Acids into Carbon Nanotubes

By using molecular dynamics simulations, we investigate the spontaneous encapsulation and offloading of the double stranded DNA and RNA with carbon nanotubes (CNTs). The bare double-stranded DNA and RNA show deficiency in the process of encapsulation into CNTs. Here, we propose an encapsulation method of nucleic acid cargo by the aid of the positively charged canoe of CNT and an offloading step driven by a thinner CNT. The spontaneous encapsulation and offloading processes are characterized by the change of nucleic acid length, opens of base pairs, the distance between the DNA/RNA and the CNT, and interaction energy and free energy between nucleic acids and CNT. The present findings can be used for nucleic acid delivery and storage.