DFT modelling of tripeptides (lysine-tryptophan-lysine) interacting with single walled carbon nanotubes

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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
Volume7
Issue number3
DOIs
Publication statusPublished - 1 Jan 2010
Externally publishedYes

Keywords

  • Binding energy
  • Carbon nanotubes
  • Charge transfer
  • DFT
  • Tripeptide

ASJC Scopus subject areas

  • Chemistry(all)

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