DFT modelling of tripeptides (Lysine-Tryptophan-Lysine) interacting with single walled carbon nanotubes

Navaratnarajah Kuganathan

Research output: Contribution to journalArticle

1 Citation (Scopus)


Model calculations are performed to predict the nature of interaction between SWNT and a tripeptide (Lys-Trp-Lys) and to calculate the binding energies and charge transfer between these two species using density functional theory. DFT calculations indicate that the interaction is of a non covalent nature. Minimal charge transfer is observed between SWNT and Lys-Trp-Lys.
Original languageEnglish
Pages (from-to)870-874
Number of pages5
JournalE-Journal of Chemistry
Issue number3
Publication statusPublished - Jul 2010



  • carbon nanotubes
  • binding energy
  • DFT
  • charge transfer
  • tripeptide

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