Self-Assembly Effects of Cyclic Peptide Dimers: Molecular Modeling Study
The cyclic peptides can self-assemble into β-sheet like antiparallel tubular ensembles through intermolecuiar hydrogen-bonding interaction. Under the self-assembling effects of the dirtier subunits, various aggregate properties may alter with the change of the structure. The relationship between the property and structure of ensembles is extremely important for designing new nanostructures. Molecular mechanics (MM) and molecular dynamics (MD) were employed to investigate the structure and property of single dimer and dimer-ensemble from cyclo-D-Phe-(1R, 3S)-γ-Acc3. Results reveal that the single dimer cannot adsorb CHCl3 molecule into its cavity, while the two-dimer ensemble can do. It suggests that the self-assembled cyclic peptide nanotube from the dimer-ensemble may act as the transport channel of CHCl3 molecules.
cyclic peptide dimers conformation self-assemble molecular dynamics
Jingchuan ZHU Jie CHENG Bo LIU
School of Materials Science and Engineering, Harbin Institute 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
598-604
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）