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Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation
Fu, Yankai1,2; Yang, Tingxuan3; Xu, Xia3
2017-09-28
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
卷号121期号:38页码:9006-9012
摘要

Transmembrane self-assembling cyclic peptide (SCP) nanotubes are promising candidates for delivering specific molecules through cell membranes. The detailed mechanisms behind the transmembrane processes, as well as stabilization factors of transmembrane structures, are difficult to elucidate through experiments. In this study, the effects of peptide sequence and oligomeric state on the transmembrane capabilities of SCP nanotubes and the perturbation of embedded SCP nanotubes acting on the membrane were investigated based on coarse grained molecular dynamics simulation. The simulation results reveal that hydrophilic SCP oligomers result in the elevation of the energy barrier while the oligomerization of hydrophobic SCPs causes the reduction of the energy barrier, further leading to membrane insertion. Once SCP nanotubes are embedded, membrane properties such as density, thickness, ordering state and lateral mobility are adjusted along the radial direction. This study provides insight into the transmembrane strategy of SCP nanotubes and sheds light on designing novel transport systems.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/acs.jpcb.7b05948
收录类别SCI
语种英语
关键词[WOS]Lipid-bilayer ; Force-field ; Carbon Nanotubes ; Membrane ; Insertion ; Model ; Perturbation ; Nanopores ; Delivery ; Design
WOS研究方向Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000412150700014
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23257
专题生化工程国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Anhui Univ Technol, Sch Chem & Chem Engn, Maanshan 243002, Anhui, Peoples R China
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Fu, Yankai,Yang, Tingxuan,Xu, Xia. Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2017,121(38):9006-9012.
APA Fu, Yankai,Yang, Tingxuan,&Xu, Xia.(2017).Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,121(38),9006-9012.
MLA Fu, Yankai,et al."Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 121.38(2017):9006-9012.
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