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

Navaratnarajah Kuganathan

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

Navaratnarajah Kuganathan

Department of Chemistry

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1 Citation (SciVal)

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 language	English
Pages (from-to)	870-874
Number of pages	5
Journal	E-Journal of Chemistry
Volume	7
Issue number	3
Publication status	Published - Jul 2010

Keywords

carbon nanotubes
binding energy
DFT
charge transfer
tripeptide

Cite this

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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 = jul,

language = "English",

volume = "7",

pages = "870--874",

journal = "E-Journal of Chemistry",

issn = "0973-4945",

publisher = "Hindawi Publishing Corporation",

number = "3",

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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 - https://www.scopus.com/pages/publications/77957330729

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

M3 - Article

SN - 0973-4945

VL - 7

SP - 870

EP - 874

JO - E-Journal of Chemistry

JF - E-Journal of Chemistry

IS - 3

ER -

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

Abstract

Keywords

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