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

Navaratnarajah Kuganathan

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
Publication statusPublished - Jul 2010

Fingerprint

Single-walled carbon nanotubes (SWCN)
Discrete Fourier transforms
Tryptophan
Lysine
Charge transfer
Binding energy
Energy transfer
Density functional theory

Keywords

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

Cite this

DFT modelling of tripeptides (Lysine-Tryptophan-Lysine) interacting with single walled carbon nanotubes. / Kuganathan, Navaratnarajah.

In: E-Journal of Chemistry, Vol. 7, No. 3, 07.2010, p. 870-874.

Research output: Contribution to journalArticle

@article{99f0f7e4c2e94abab12c15f671acba26,
title = "DFT modelling of tripeptides (Lysine-Tryptophan-Lysine) interacting with single walled carbon nanotubes",
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.",
keywords = "carbon nanotubes, binding energy, DFT, charge transfer, tripeptide",
author = "Navaratnarajah Kuganathan",
year = "2010",
month = "7",
language = "English",
volume = "7",
pages = "870--874",
journal = "E-Journal of Chemistry",
issn = "0973-4945",
publisher = "World Wide Web Publications (P) India",
number = "3",

}

TY - JOUR

T1 - DFT modelling of tripeptides (Lysine-Tryptophan-Lysine) interacting with single walled carbon nanotubes

AU - Kuganathan, Navaratnarajah

PY - 2010/7

Y1 - 2010/7

N2 - 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.

AB - 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.

KW - carbon nanotubes

KW - binding energy

KW - DFT

KW - charge transfer

KW - tripeptide

UR - http://www.scopus.com/inward/record.url?scp=77957330729&partnerID=8YFLogxK

UR - http://www.e-journals.in/abstract.asp?Totarticle=760

M3 - Article

VL - 7

SP - 870

EP - 874

JO - E-Journal of Chemistry

JF - E-Journal of Chemistry

SN - 0973-4945

IS - 3

ER -