Conformation and electronic structure of DNA in carbon nanotubes: a molecular dynamics and first-principles study

The conformation and electronic structure of DNA in single-walled carbon nanotubes (SWCNT) were studied by combining molecular dynamics and first-principles methods. It was found that the π orbital of the SWCNT inner wall induces a conformational change in single stranded DNA (ssDNA) and promotes the adsorption of general-sequence oligonucleotides on the inner walls of the SWCNTs due to π–π stacking interactions. Moreover, they found that the adsorbed oligonucleotides form a helix because of electrostatic and torsional interactions within the sugar–phosphate backbone.