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

Navaratnarajah Kuganathan

doi:10.1155/2010/547219

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

Navaratnarajah Kuganathan

University of Bath

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	870-874
Number of pages	5
Journal	E-Journal of Chemistry
Volume	7
Issue number	3
DOIs	https://doi.org/10.1155/2010/547219
Publication status	Published - 1 Jan 2010
Externally published	Yes

Keywords

Binding energy
Carbon nanotubes
Charge transfer
DFT
Tripeptide

ASJC Scopus subject areas

General Chemistry

Access to Document

10.1155/2010/547219

Cite this

@article{9e326c94e6144d40a591176f27284707,

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 = "Binding energy, Carbon nanotubes, Charge transfer, DFT, Tripeptide",

author = "Navaratnarajah Kuganathan",

year = "2010",

month = jan,

day = "1",

doi = "10.1155/2010/547219",

language = "English",

volume = "7",

pages = "870--874",

journal = "E-Journal of Chemistry",

issn = "1369-9261",

publisher = "Royal Society of Chemistry",

number = "3",

}

TY - JOUR

T1 - DFT modelling of tripeptides (lysine-tryptophan-lysine) interacting with single walled carbon nanotubes

AU - Kuganathan, Navaratnarajah

PY - 2010/1/1

Y1 - 2010/1/1

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 - Binding energy

KW - Carbon nanotubes

KW - Charge transfer

KW - DFT

KW - Tripeptide

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

U2 - 10.1155/2010/547219

DO - 10.1155/2010/547219

M3 - Article

AN - SCOPUS:77957330729

SN - 1369-9261

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

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this