title: Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations.
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 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.
authors.affiliation: Dept. of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry, U.K.
authors.forename: S R
authors.initials: SR
authors.lastname: Friling
authors.forename: R
authors.initials: R
authors.lastname: Notman
authors.forename: T R
authors.initials: TR
authors.lastname: Walsh
mesh_terms: D000327:Adsorption; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D010456:Peptides, Cyclic / Q000737:chemistry*; D012995:Solubility; D014867:Water / Q000737:chemistry
chemical_list: D037742:Nanotubes, Carbon; D010456:Peptides, Cyclic; D014867:Water