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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume121Issue:38Pages:9006-9012
Abstract

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.

SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jpcb.7b05948
Indexed BySCI
Language英语
WOS KeywordLipid-bilayer ; Force-field ; Carbon Nanotubes ; Membrane ; Insertion ; Model ; Perturbation ; Nanopores ; Delivery ; Design
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000412150700014
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/23257
Collection生化工程国家重点实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Anhui Univ Technol, Sch Chem & Chem Engn, Maanshan 243002, Anhui, Peoples R China
Recommended Citation
GB/T 7714
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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