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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 PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume19Issue: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

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c7cp01923h
Indexed BySCI
Language英语
WOS KeywordMolecular-dynamics Simulations ; Raman Optical-activity ; Grained Force-field ; Beta-sheets ; Diphenylalanine Nanotubes ; Biomolecular Simulations ; Absolute-configuration ; Supramolecular Systems ; Infrared-spectroscopy ; Computer-simulations
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational 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 IDWOS:000410585900006
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/23234
Collection多相复杂系统国家重点实验室
Affiliation1.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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