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E-Journal of Chemistry
Volume 7 (2010), Issue 3, Pages 870-874

DFT Modelling of Tripeptides (Lysine-Tryptophan-Lysine) Interacting with Single Walled Carbon Nanotubes

Navaratnarajah Kuganathan

Department of Chemistry, University of Bath, Bath, BA2 7AY, England, UK

Received 17 August 2009; Accepted 10 October 2009

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.