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题名: Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides
作者: Zhou, P ;  Deng, L ;  Wang, YT ;  Lu, JR ;  Xu, H
刊名: JOURNAL OF COLLOID AND INTERFACE SCIENCE
出版日期: 2016
卷号: 464, 页码:219-228
关键词: Short peptides ;  Self-assembly ;  Nanostructures ;  Intermolecular interactions ;  Molecular packing modes ;  Molecular dynamics
学科分类: Chemistry
DOI: http://dx.doi.org/10.1016/j.jcis.2015.11.030
通讯作者: Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 East Zhongguancun Road,POB 2735, Beijing 100190, Peoples R China.
文章类型: Article
英文摘要: To understand how molecular interactions lead to the self-assembly of twisted, helical and flat nanoribbons, we have compared the hierarchical self-assembly processes of three selected octapeptides with the same amino acid composition but different sequences by both experiments and molecular dynamics (MD) simulations. KE-F8 (NH2-KEFFFFKE-CONH2) and EK-F8 (NH2-KEFFFFEK-CONH2) have the same distribution of hydrophobic residues and only differ by swapping the positive and negative charged residues at their C-terminals, while KFE-8 (NH2-KFEFKFEF-CONH2) differs from KE-F8 and EK-F8 by having all hydrophobic and charged residues evenly distributed. MD simulations indicated that the competition between electrostatic and hydrophobic interactions at the molecular level results in different initial packing modes: KE-F8 monomers form completely matched anti-parallel fl-sheets, EK-F8 monomers align with one residue shifting, and KFE-8 monomers pack beta-sheets with two heterogeneous surfaces, consistent with previously suggested models. Driven by inter-strand and inter-sheet interactions, further growth of these molecular templates leads to larger oligomers with different twisting and stacking degrees, which are structurally consistent with the experimentally observed self-assembled morphologies. Further MD simulations showed that the competition between intra-beta-sheet and inter-beta-sheet interactions is responsible for the different twisting and stacking degrees of beta-sheets and the subsequent formation of different nanostructures (twisted ribbons for KE-F8, helical ribbons/tubes for EK-F8 and flat ribbons for KFE-8). This study thus provided an important mechanistic insight into the fine tuning of molecular packing and interactions via peptide sequence variation leading to controllable self-assembly of twisted, helical and flat nanostructures. (C) 2015 Published by Elsevier Inc.
类目[WOS]: Chemistry, Physical
关键词[WOS]: AMINO-ACID-SEQUENCE ;  MOLECULAR-DYNAMICS ;  SIMULATIONS ;  AMPHIPHILES ;  PROTEINS ;  FIBRILS ;  SYSTEMS ;  BIOMATERIALS ;  STABILITY ;  INSIGHTS
收录类别: SCI
项目资助者: National Natural Science Foundation of China [21373270, 91227115] ;  Program for New Century Excellent Talents in University [NCET-11-0735] ;  UK Engineering and Physical Sciences Research Council (EPSRC) ;  Royal Society (London)
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21762
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Zhou, P,Deng, L,Wang, YT,et al. Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides[J]. JOURNAL OF COLLOID AND INTERFACE SCIENCE,2016,464:219-228.
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