alexa Understanding the binding mechanism of various chiral SWCNTs and ssDNA: a computational study.
Materials Science

Materials Science

Journal of Nanomedicine & Nanotechnology

Author(s): Neihsial S, Periyasamy G, Samanta PK, Pati SK

Abstract Share this page

Abstract Molecular dynamics (MD) simulations have been carried out to understand the binding mechanism of various chiral single-walled carbon nanotubes (SWCNTs) and single-stranded DNA (ssDNA) of four different nucleobase sequences (i.e., ssdA(14), ssdT(14), ssdG(14), and ssdC(14), where, A, T, G, and C are adenine, thymine, guanine, and cytosine, respectively) in aqueous media at room temperature (300 K) and atmospheric pressure (1 atm). The simulations studies reveal that ssDNA undergoes rapid structural changes and wrap around the SWCNTs via π-stacking interactions between SWCNT's wall and the nucleobases of ssDNA. Our computations demonstrate that the length of the ssDNA plays an important role during the wrapping process. Moreover, it suggests that the length of the sequence should be proportional to the diameter of the SWCNT, in order to overcome the intralocked π-stacking interactions between the nucleobases of ssDNA sequence. Also, in our classical MD simulation, we do not observe the correlation between the diameter of SWCNTs and the sequences of ssDNA, which indicates the importance of electronic factors of these systems. In order to understand the electronic contributions of these systems, the quantum calculations have been performed at Hartree-Fock level for the 17 ns MD simulated structures. The quantum chemical calculations provide evidence that the highly stable [email protected] hybrid possesses a larger HOMO-LUMO gap. This article was published in J Phys Chem B and referenced in Journal of Nanomedicine & Nanotechnology

Relevant Expert PPTs

Recommended Conferences

  • Nano Congress for Next Generation
    August 31-September 01, 2017 Brussels,Belgium
  • Graphene & 2D Materials
    September 14-15, 2017 Edinburgh, Scotland
  • Graphene & 2D Materials
    November 6-7, 2017 Frankfurt, Germany
  • World Congress on Nanoscience and Nano Technology
    October 16-17, 2017 Dubai, UAE
  • World Medical Nanotechnology Congress
    October 18-19, 2017 Osaka, Japan
  • Nanoscienceand Molecular Nanotechnology
    Nov 06-08, 2017 Frankfurt, Germany
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords