Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides
文献类型：期刊论文
| 作者 | Deng, L; Zhao, YR; Zhou, P; Xu, H; Wang, YT
|
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2017 |
| 卷号 | 26期号:12页码:128701 |
| 关键词 | STEERED MOLECULAR-DYNAMICS ATOMIC-FORCE MICROSCOPY PARTICLE MESH EWALD AMYLOID FIBRILS FREE-ENERGY INTERMOLECULAR FORCES MONTE-CARLO NANOTUBES SYSTEMS SIMULATIONS |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/26/12/128701 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| 学科主题 | Physics |
| 语种 | 英语 |
| 资助机构 | 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] |
| 源URL | [http://ir.itp.ac.cn/handle/311006/22729]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 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.Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, Beijing 100190, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：理论物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。