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Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations
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Friling, S. R., Notman, Rebecca and Walsh, Tiffany R. (2010) Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations. Nanoscale, Vol.2 (No.1). pp. 98-106. doi:10.1039/b9nr00226j ISSN 2040-3364.
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Official URL: http://dx.doi.org/10.1039/b9nr00226j
Abstract
Molecular dynamics simulations are used to explore the encapsulation behaviour of reversible cyclic peptides when adsorbed onto single-walled carbon nanotubes (CNTs) in aqueous solution. Our findings suggest that CNT encapsulation via cyclisation of a single peptide chain is relatively less likely, compared with encapsulation vies two-chain complexes. These two-chain complexes comprise pairings of the motifs identified for single-chain adsorption. Our simulation data are compared with existing experimental findings [A. Ortiz-Acevedo el al., J. Am. Chem. Soc., 2005. 127, 9512], for relevant CNT diameters, and are found to be consistent with the experimental results. Our data help to explain the limited diameter selectivity reported by Ortiz-Acevedo et al. These findings should help in the optimisation and future design of peptides capable of enhanced selectivity for specific CNT diameters.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Molecular dynamics, Nanotubes -- Solubility, Peptides, Computer simulations, Adsorption | ||||
Journal or Publication Title: | Nanoscale | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 2040-3364 | ||||
Official Date: | January 2010 | ||||
Dates: |
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Volume: | Vol.2 | ||||
Number: | No.1 | ||||
Number of Pages: | 9 | ||||
Page Range: | pp. 98-106 | ||||
DOI: | 10.1039/b9nr00226j | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | EP/E02095X/1 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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