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Insight of Transmembrane Processes of Self-Assembling Nanotubes Based on a Cyclic Peptide Using Coarse Grained Molecular Dynamics Simulation
The Journal of Physical Chemistry B ( IF 3.3 ) Pub Date : 2017-09-13 00:00:00 , DOI: 10.1021/acs.jpcb.7b05948
Yankai Fu 1, 2 , Tingxuan Yan 3 , Xia Xu 3
Affiliation  

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.

中文翻译:

粗粒分子动力学模拟对基于环状肽的自组装纳米管跨膜过程的认识

跨膜自组装环肽(SCP)纳米管是有望通过细胞膜传递特定分子的候选物。跨膜过程背后的详细机制,以及跨膜结构的稳定因子,很难通过实验来阐明。在这项研究中,基于粗粒分子动力学模拟,研究了肽序列和低聚态对SCP纳米管跨膜能力的影响以及嵌入的SCP纳米管在膜上的扰动。仿真结果表明,亲水性SCP低聚物会导致能垒的升高,而疏水性SCP的低聚会导致能垒的降低,从而进一步导致膜的插入。SCP纳米管一旦埋入,沿径向方向调整膜的特性,例如密度,厚度,有序状态和横向迁移率。这项研究为SCP纳米管的跨膜策略提供了见识,并为设计新颖的运输系统提供了启示。
更新日期:2017-09-14
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