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Issue 1, 2010
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Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations

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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 viacyclisation of a single peptide chain is relatively less likely, compared with encapsulation via 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 et 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.

Graphical abstract: Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations

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Publication details

The article was received on 19 Aug 2009, accepted on 15 Oct 2009 and first published on 06 Nov 2009


Article type: Paper
DOI: 10.1039/B9NR00226J
Nanoscale, 2010,2, 98-106

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    Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations

    S. R. Friling, R. Notman and T. R. Walsh, Nanoscale, 2010, 2, 98
    DOI: 10.1039/B9NR00226J

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