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- Title
Conformation and electronic structure of DNA in carbon nanotubes: a molecular dynamics and first-principles study.
- Authors
Zha Goujun; Zhang Fayun
- Abstract
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.
- Subjects
OLIGONUCLEOTIDES; ELECTRONIC structure; MOLECULAR dynamics; SINGLE walled carbon nanotubes; CONFORMATIONAL analysis
- Publication
Micro & Nano Letters (Wiley-Blackwell), 2017, Vol 12, Issue 7, p490
- ISSN
1750-0443
- Publication type
Article
- DOI
10.1049/mnl.2017.0030