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Deng, L; Zhao, YR; Zhou, P; Xu, H; Wang, YT
Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides
Source PublicationCHINESE PHYSICS B
Language英语
KeywordSTEERED MOLECULAR-DYNAMICS ATOMIC-FORCE MICROSCOPY PARTICLE MESH EWALD AMYLOID FIBRILS FREE-ENERGY INTERMOLECULAR FORCES MONTE-CARLO NANOTUBES SYSTEMS SIMULATIONS
AbstractNanostructures self-assembled by cross-beta 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-beta 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-beta peptides.
2017
ISSN1674-1056
Volume26Issue:12Pages:128701
Cooperation Status国内
Subject AreaPhysics
MOST Discipline CataloguePhysics, Multidisciplinary
DOI10.1088/1674-1056/26/12/128701
Indexed BySCI
Funding OrganizationNational Basic Research Program of China [2013CB932804] ; National Basic Research Program of China [2013CB932804] ; National Natural Science Foundation of China [11421063, 11647601, 11504431, 21503275] ; National Natural Science Foundation of China [11421063, 11647601, 11504431, 21503275] ; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073] ; Scientific Research Foundation of China University of Petroleum (East China) for Young Scholar [Y1304073] ; CAS Biophysics Interdisciplinary Innovation Team Project [2060299] ; CAS Biophysics Interdisciplinary Innovation Team Project [2060299]
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Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/22729
Collection计算平台成果
Affiliation1.China Univ Petr East China, Ctr Bioengn & Biotechnol, Qingdao 266580, Peoples R China
2.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Deng, L,Zhao, YR,Zhou, P,et al. Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides[J]. CHINESE PHYSICS B,2017,26(12):128701.
APA Deng, L,Zhao, YR,Zhou, P,Xu, H,&Wang, YT.(2017).Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides.CHINESE PHYSICS B,26(12),128701.
MLA Deng, L,et al."Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides".CHINESE PHYSICS B 26.12(2017):128701.
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