Molecular dynamics simulation of the nanofibrils formed by amyloid-based peptide amphiphiles

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	Molecular dynamics simulation of the nanofibrils formed by amyloid-based peptide amphiphiles
	Wu, Rongliang 1; Liu, Jun 1; Qiu, Xinlong 1; Deng, Manli 2
刊名	MOLECULAR SIMULATION
	2017
卷号	43 期号:13-16 页码:1227-1239
关键词	Peptide Amphiphile Nanofibril Amyloid Molecular Dynamics Hydrogen Bond
英文摘要	Atomistic molecular dynamics simulations have been performed on the peptide amphiphiles (PAs) with four amyloid beta peptide fragments as head groups. The stable structures were monitored by the root mean square deviation with respect to the energy minimised initial structures. Random coil and beta-sheet structures with hydrogen bonds along and perpendicular to the long axis of the nanofibre were obtained due to the different nature of the head groups. Influences of pH and capping ends on the nanofibre structures were investigated through variation of the protonation states of the ionic amino acids in the peptides. The peptides with opposite charges on both sides were found to have the fewest beta-sheet structures, and the charges on the outer terminal tended to destruct the beta-sheets while those at the inner side did not. The isolated charge in the centre of peptides was found to be able to promote the formation of regular beta-sheets, while multiple charged residues could not support ordered beta-sheet structures. When charge neutralisation occurred between adjacent residues, regular beta-sheet laminates might also occur for systems with charges at the outer terminal. With the increase of beta-sheet structures formed, the original twisted structures found for random coil structures of the PAs could be diminished by the hydrogen bonds.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38331]
专题	化学研究所_胶体、界面与化学热力学实验室
作者单位	1.Donghua Univ, Coll Mat Sci & Engn, State Key Lab Modificat Chem Fibers & Polymer Mat, Shanghai, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Colloid & Interface Sci, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Wu, Rongliang,Liu, Jun,Qiu, Xinlong,et al. Molecular dynamics simulation of the nanofibrils formed by amyloid-based peptide amphiphiles[J]. MOLECULAR SIMULATION,2017,43(13-16):1227-1239.
APA	Wu, Rongliang,Liu, Jun,Qiu, Xinlong,&Deng, Manli.(2017).Molecular dynamics simulation of the nanofibrils formed by amyloid-based peptide amphiphiles.MOLECULAR SIMULATION,43(13-16),1227-1239.
MLA	Wu, Rongliang,et al."Molecular dynamics simulation of the nanofibrils formed by amyloid-based peptide amphiphiles".MOLECULAR SIMULATION 43.13-16(2017):1227-1239.