title: Separation of chiral nanotubes with an opposite handedness by chiral oligopeptide adsorption: A molecular dynamics study.
abstract: The separation of enantiomeric chiral nanotubes that can form non-covalent complexes with an unlike stability upon adsorption of chiral molecules is a process of potential interest in different fields and applications. Using fully atomistic molecular dynamics simulations, we report in this paper a theoretical study of the adsorption and denaturation of an oligopeptide formed by 16 chiral amino acids having a helical structure in the native state on both the inner and the outer surface of the chiral (10, 20) and (20, 10) single-walled carbon nanotubes having an opposite handedness, and of the armchair (16, 16) nanotube with a similar diameter for comparison. In the final adsorbed state, the oligopeptide loses in all cases its native helical conformation, assuming elongated geometries that maximize its contact with the surface through all the 16 amino acids. We find that the complexes formed by the two chiral nanotubes and the chosen oligopeptide have a strongly unlike stability both when adsorption takes place on the outer convex surface of the nanotube, and when it occurs on the inner concave surface. Thus, our molecular simulations indicate that separation of chiral, enantiomeric carbon nanotubes for instance by chromatographic methods can indeed be carried out using oligopeptides of a sufficient length.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica 'G. Natta', Politecnico di Milano, and Unità Politecnico INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy. Electronic address: giuseppina.raffaini@polimi.it.
authors.forename: Giuseppina
authors.initials: G
authors.lastname: Raffaini
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica 'G. Natta', Politecnico di Milano, and Unità Politecnico INSTM, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.
authors.forename: Fabio
authors.initials: F
authors.lastname: Ganazzoli
mesh_terms: D000327:Adsorption; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009842:Oligopeptides / Q000737:chemistry*; D017433:Protein Structure, Secondary; D012709:Serum Albumin / Q000737:chemistry; D013237:Stereoisomerism
chemical_list: D037742:Nanotubes, Carbon; D009842:Oligopeptides; D012709:Serum Albumin
keywords: Chiral discrimination; Chiral nanotubes; Molecular dynamics; Molecular simulations; Protein adsorption