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

Nanoscale
S R FrilingT R Walsh

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.

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Citations

Dec 15, 2010·European Biophysics Journal : EBJ·A J MakaruchaI Yarovsky
Feb 23, 2012·Chemistry : a European Journal·Matteo CalvaresiFrancesco Zerbetto
Apr 28, 2015·Journal of Materials Chemistry. B, Materials for Biology and Medicine·Zak E Hughes, Tiffany R Walsh
Apr 29, 2010·ACS Nano·Chi-Cheng ChiuSteven O Nielsen
May 8, 2014·ACS Applied Materials & Interfaces·Xiaotian SunYouyong Li

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