Molecular modeling investigation of adsorption of self-assembled peptide nanotube of cyclo-(1R,3S)-γ-Acc-D-Phe3 in CHC13
Whether cyclic peptide cyclo-(1R,3S)-γ-Acc-D-Phe3 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 (heir outer and inner surfaces, conclude from the adsorption of CHClj 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.
Cyclic peptide Transport channel Hydrophobic nanotube Self-assembly Molecular dynamics
Jie Cheng Jingchuan Zhu Bo Liu
School of Materials Science and Engineering, Harbin Insntitute of Technology, Harbin 150001, China School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbi
国际会议
杭州
英文
461-467
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）