Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study

S. G. Stepanian, M. V. Karachevtsev, V. A. Karachevtsev, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Structures and interaction energies of complexes formed by Watson-Crick base pairs and carbon surfaces (nanotubes and graphene) are investigated using the DFT M05-2X and MP2 quantum chemical computational methods. High structural flexibility of the complexes is demonstrated. Structures with approximately parallel and perpendicular orientations of the base pairs and the nanotube main axis are revealed. The complexes formed by the GC base pair and large-diameter zigzag nanotubes with the perpendicular orientation of the two systems are found to be the lowest energy configurations. Decomposition of the interaction energies into two-body contributions is applied to explain the nature of the interaction. The question of how the interaction between a base pair and a carbon surface affects the H-bonding between the nucleobases in the pair is elucidated.

Original languageEnglish (US)
Pages (from-to)186-191
Number of pages6
JournalChemical Physics Letters
Volume610-611
DOIs
StatePublished - Aug 28 2014

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Carbon Nanotubes
Graphite
nucleic acids
Discrete Fourier transforms
Nanotubes
Nucleic Acids
graphene
carbon nanotubes
nanotubes
Carbon
interactions
Computational methods
carbon
Decomposition
energy
flexibility
decomposition
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene : DFT and MP2 study. / Stepanian, S. G.; Karachevtsev, M. V.; Karachevtsev, V. A.; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 610-611, 28.08.2014, p. 186-191.

Research output: Contribution to journalArticle

Stepanian, S. G. ; Karachevtsev, M. V. ; Karachevtsev, V. A. ; Adamowicz, Ludwik. / Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene : DFT and MP2 study. In: Chemical Physics Letters. 2014 ; Vol. 610-611. pp. 186-191.
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