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 | |
2017-09-21 | |
Source Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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ISSN | 1463-9076 |
Volume | 19Issue:35Pages:23614-23631 |
Abstract | 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 |
Subtype | Article |
WOS Headings | Science & Technology ; Physical Sciences |
DOI | 10.1039/c7cp01923h |
Indexed By | SCI |
Language | 英语 |
WOS Keyword | Molecular-dynamics Simulations ; Raman Optical-activity ; Grained Force-field ; Beta-sheets ; Diphenylalanine Nanotubes ; Biomolecular Simulations ; Absolute-configuration ; Supramolecular Systems ; Infrared-spectroscopy ; Computer-simulations |
WOS Research Area | Chemistry ; Physics |
WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
Funding Organization | 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) |
WOS ID | WOS:000410585900006 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.ipe.ac.cn/handle/122111/23234 |
Collection | 多相复杂系统国家重点实验室 |
Affiliation | 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 |
Recommended Citation 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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Multiscale simulatio(5527KB) | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text |
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