Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly | |
Yuan, Chengqian1,2; Li, Shukun1,3; Zou, Qianli1; Ren, Ying2,4; Yan, Xuehai1,2,3 | |
刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2017-09-21 | |
卷号 | 19期号:35页码:23614-23631 |
ISSN号 | 1463-9076 |
DOI | 10.1039/c7cp01923h |
文献子类 | Article |
英文摘要 | Hierarchical self-assembly, abundant in biological systems, has been explored as an effective bottom-up method to fabricate highly ordered functional superstructures from elemental building units. Biomolecules, especially short peptides consisting of several amino acids, are a type of elegant building blocks due to their advantages of structural, mechanical, and functional diversity as well as high biocompatibility and biodegradability. The hierarchical self-assembly of peptides is a spontaneous process spanning multiple time and length scales under certain thermodynamics and kinetics conditions. Therefore, understanding the mechanisms of dynamic processes is crucial to directing the construction of complicated bio-mimetic systems with multiple functionalities. Multiscale molecular simulations that combine and systematically link several hierarchies can provide insights into the evolution and dynamics of hierarchical self-assembly from the molecular level to the mesoscale. Herein, we provided an overview of the simulation hierarchies in the general field of peptide self-assembly modeling. In particular, we highlighted multiscale simulations for unraveling the mechanisms underlying the dynamic self-assembly process with an emphasis on weak intermolecular interactions in the process stages and the energies of different molecular alignments as well as the role of thermodynamic and kinetic factors at the microscopic |
WOS关键词 | Molecular-dynamics Simulations ; Raman Optical-activity ; Grained Force-field ; Beta-sheets ; Diphenylalanine Nanotubes ; Biomolecular Simulations ; Absolute-configuration ; Supramolecular Systems ; Infrared-spectroscopy ; Computer-simulations |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
WOS记录号 | WOS:000410585900006 |
资助机构 | National Natural Science Foundation of China(21522307 ; Talent Fund of the Recruitment Program of Global Youth Experts ; Chinese Academy of Sciences (CAS)(QYZDB-SSW-JSC034) ; 21473208 ; 91434103) |
内容类型 | 期刊论文 |
源URL | [http://ir.ipe.ac.cn/handle/122111/23234] |
专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Ctr Mesosci, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
推荐引用方式 GB/T 7714 | Yuan, Chengqian,Li, Shukun,Zou, Qianli,et al. Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(35):23614-23631. |
APA | Yuan, Chengqian,Li, Shukun,Zou, Qianli,Ren, Ying,&Yan, Xuehai.(2017).Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(35),23614-23631. |
MLA | Yuan, Chengqian,et al."Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.35(2017):23614-23631. |
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