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

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10.1155/2010/547219

Cite this

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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.",

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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.

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KW - Tripeptide

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

Abstract

Keywords

ASJC Scopus subject areas

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