Structure of a self-assembled single nanotube of cyclo[(-d-Ala-l-Ala)4-] |
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| Authors: | Jie Cheng Jingchuan Zhu Bo Liu Zhouxiong Liao Zhonghong Lai |
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| Institution: | 1. School of Materials Science and Engineering, Harbin Institute of Technology , Box 433, No.92 West Dazhi Street, Harbin, 150001, People's Republic of China t.j.cheng@163.com;3. School of Materials Science and Engineering, Harbin Institute of Technology , Box 433, No.92 West Dazhi Street, Harbin, 150001, People's Republic of China;4. School of Chemical and Environmental Engineering, Harbin University of Science and Technology , Harbin, People's Republic of China |
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| Abstract: | Diameter and wall thickness of self-assembled peptide nanotube of cyclo(-d-Ala-l-Ala)4-] were characterised by molecular simulation. In order to verify the existence of peptide nanotube of cyclo(-d-Ala-l-Ala)4-], cyclo(-d-Ala-l-Ala)4-] was firstly synthesised through Fmoc solid-phase synthesis method and then self-assembled in trifluoroacetic acid. Based on the results of experiment, the single nanotube structure was further characterised by molecular dynamics (MD) employing the COMPASS force field. The results indicate that cyclo(-d-Ala-l-Ala)4-] is self-assembled into nanotube bundles of about 0.5 μm in diameter and 10 μm in length; the inner and outer diameter of the single nanotube is 8.5 and 15.9 Å, respectively, and the nanotube wall thickness is 3.3 Å. |
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| Keywords: | cyclic peptide self-assembled nanotube molecular structure molecular dynamics |
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