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.