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Chin. Phys. B, 2017, Vol. 26(12): 128701    DOI: 10.1088/1674-1056/26/12/128701
Special Issue: SPECIAL TOPIC — Soft matter and biological physics
SPECIAL TOPIC—Soft matter and biological physics Prev   Next  

Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-β peptides

Li Deng(邓礼)1, Yurong Zhao(赵玉荣)1, Peng Zhou(周鹏)1, Hai Xu(徐海)1, Yanting Wang(王延颋)2,3
1. Center for Bioengineering and Biotechnology, China University of Petroleum(East China), Qingdao 266580 China;
2. CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences(CAS), Beijing 100190 China;
3. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Nanostructures self-assembled by cross-β peptides with ordered structures and advantageous mechanical properties have many potential applications in biomaterials and nanotechnologies. Quantifying the intra-and inter-molecular driving forces for peptide self-assembly at the atomistic level is essential for understanding the formation mechanism and nanomechanics of various morphologies of self-assembled peptides. We investigate the thermodynamics of the intra-and inter-sheet structure formations in the self-assembly process of cross-β peptide KⅢIK by means of steered molecular dynamics simulation combined with umbrella sampling. It is found that the mechanical properties of the intra-and inter-sheet structures are highly anisotropic with their intermolecular bond stiffness at the temperature of 300 K being 5.58 N/m and 0.32 N/m, respectively. This mechanical anisotropy comes from the fact that the intra-sheet structure is stabilized by enthalpy but the inter-sheet structure is stabilized by entropy. Moreover, the formation process of KⅢIK intra-sheet structure is cooperatively driven by the van der Waals (VDW) interaction between the hydrophobic side chains and the electrostatic interaction between the hydrophilic backbones, but that of the inter-sheet structure is primarily driven by the VDW interaction between the hydrophobic side chains. Although only peptide KⅢIK is studied, the qualitative conclusions on the formation mechanism should also apply to other cross-β peptides.

Keywords:  molecular dynamics simulation      peptide self-assembly      intermolecular force      thermodynamics  
Received:  10 August 2017      Revised:  18 September 2017      Accepted manuscript online: 
PACS:  87.14.ef (Peptides)  
  87.10.Tf (Molecular dynamics simulation)  

Project supported by the National Basic Research Program of China (Grant No. 2013CB932804), the National Natural Science Foundation of China (Grant Nos. 11421063, 11647601, 11504431, and 21503275), the Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar (Grant Y1304073). Yanting Wang also thanks the financial support through the CAS Biophysics Interdisciplinary Innovation Team Project (Grant No. 2060299).

Corresponding Authors:  Yanting Wang     E-mail:

Cite this article: 

Li Deng(邓礼), Yurong Zhao(赵玉荣), Peng Zhou(周鹏), Hai Xu(徐海), Yanting Wang(王延颋) Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-β peptides 2017 Chin. Phys. B 26 128701

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