ITP OpenIR  > 理论物理所2016年知识产出
Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides
Zhou, P; Deng, L; Wang, YT; Lu, JR; Xu, H; 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.
2016
发表期刊JOURNAL OF COLLOID AND INTERFACE SCIENCE
卷号464页码:219-228
文章类型Article
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.
关键词Short Peptides Self-assembly Nanostructures Intermolecular Interactions Molecular Packing Modes Molecular Dynamics
学科领域Chemistry
资助者National Natural Science Foundation of China [21373270, 91227115] ; National Natural Science Foundation of China [21373270, 91227115] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; UK Engineering and Physical Sciences Research Council (EPSRC) ; UK Engineering and Physical Sciences Research Council (EPSRC) ; Royal Society (London) ; Royal Society (London) ; National Natural Science Foundation of China [21373270, 91227115] ; National Natural Science Foundation of China [21373270, 91227115] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; UK Engineering and Physical Sciences Research Council (EPSRC) ; UK Engineering and Physical Sciences Research Council (EPSRC) ; Royal Society (London) ; Royal Society (London)
DOIhttp://dx.doi.org/10.1016/j.jcis.2015.11.030
关键词[WOS]AMINO-ACID-SEQUENCE ; MOLECULAR-DYNAMICS ; SIMULATIONS ; AMPHIPHILES ; PROTEINS ; FIBRILS ; SYSTEMS ; BIOMATERIALS ; STABILITY ; INSIGHTS
收录类别SCI
语种英语
资助者National Natural Science Foundation of China [21373270, 91227115] ; National Natural Science Foundation of China [21373270, 91227115] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; UK Engineering and Physical Sciences Research Council (EPSRC) ; UK Engineering and Physical Sciences Research Council (EPSRC) ; Royal Society (London) ; Royal Society (London) ; National Natural Science Foundation of China [21373270, 91227115] ; National Natural Science Foundation of China [21373270, 91227115] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; Program for New Century Excellent Talents in University [NCET-11-0735] ; UK Engineering and Physical Sciences Research Council (EPSRC) ; UK Engineering and Physical Sciences Research Council (EPSRC) ; Royal Society (London) ; Royal Society (London)
WOS类目Chemistry, Physical
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21762
专题理论物理所2016年知识产出
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.
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GB/T 7714
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.
APA Zhou, P,Deng, L,Wang, YT,Lu, JR,Xu, H,&Wang, YT .(2016).Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides.JOURNAL OF COLLOID AND INTERFACE SCIENCE,464,219-228.
MLA Zhou, P,et al."Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides".JOURNAL OF COLLOID AND INTERFACE SCIENCE 464(2016):219-228.
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