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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
发表期刊CHINESE PHYSICS B
语种英语
关键词STEERED MOLECULAR-DYNAMICS ATOMIC-FORCE MICROSCOPY PARTICLE MESH EWALD AMYLOID FIBRILS FREE-ENERGY INTERMOLECULAR FORCES MONTE-CARLO NANOTUBES SYSTEMS SIMULATIONS
摘要Nanostructures 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
卷号26期号:12页码:128701
合作性质国内
学科领域Physics
学科门类Physics, Multidisciplinary
DOI10.1088/1674-1056/26/12/128701
收录类别SCI
项目资助者National 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]
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/22729
专题计算平台成果
作者单位1.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
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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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