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Self-Assembly Effects of Cyclic Peptide Dimers: Molecular Modeling Study

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Abstract:

The cyclic peptides can self-assemble into β-sheet like antiparallel tubular ensembles through intermolecular hydrogen-bonding interaction. Under the self-assembling effects of the dimer 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-Acc]3. 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.

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Periodical:

Key Engineering Materials (Volumes 353-358)

Pages:

2257-2260

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.353-358.2257

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Online since:

September 2007

Authors:

Jing Chuan Zhu, Jie Cheng, Bo Liu

Keywords:

Conformation, Cyclic Peptide, Dimer, Molecular Dynamic (MD), Self-Assemble

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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