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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
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号19期号:35页码:23614-23631
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

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c7cp01923h
收录类别SCI
语种英语
关键词[WOS]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
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
项目资助者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记录号WOS:000410585900006
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23234
专题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
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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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