Molecular modeling investigation of adsorption of self-assembled peptide nanotube of cyclo-[(1R,3S)-γ-Acc-d-Phe]₃ in CHCl₃

Whether cyclic peptide cyclo-[(1R,3S)-γ-Acc-d-Phe]₃ can stretch to form long nanotubes and whether these nanotubes can transport small organic molecules, we investigate the self-assembled β-sheet, antiparallel nanotubes composed of four molecular rings in solvent CHCl₃ by molecular dynamics (MD) based on force field at 298 K for 3 ns, find nanotubes are stabilized by hydrogen-bonds between neighboring rings, these nanotubes adsorb CHCl₃ molecules to their outer and inner surfaces, conclude from the adsorption of CHCl₃ molecules to the inner surfaces of nanotubes that the inner surfaces of nanotubes possess partial hydrophobic character and have the ability to transport small organic molecules, self-assembled cyclic peptide nanotubes can be used as trans-membrane ion channels for transportation of organic molecules.