Interlayer Water Regulates the Bio-nano Interface of a beta-sheet Protein stacking on Graphene

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	Interlayer Water Regulates the Bio-nano Interface of a beta-sheet Protein stacking on Graphene
	W. P.; Xu Lv, G. J.; Zhang, H. Y.; Li, X.; Liu, S. J.; Niu, H.; Xu, D. S.; Wu, R. A.
	2015
发表期刊	Scientific Reports
ISSN	2045-2322
卷号	5
摘要	Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a beta-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH center dot center dot center dot pi interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water.
部门归属	[lv, wenping ; xu, guiju ; zhang, hongyan ; li, xin ; liu, shengju ; niu, huan ; wu, ren'an] chinese acad sci, dalian inst chem phys, natl chromatog r&a ctr, cas key lab separat sci analyt chem, dalian 116023, peoples r china. [xu, dongsheng] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; wu, ra (reprint author), chinese acad sci, dalian inst chem phys, natl chromatog r&a ctr, cas key lab separat sci analyt chem, dalian 116023, peoples r china. ; wurenan@dicp.ac.cn
关键词	Molecular-dynamics Carbon Nanotubes Liquid Water Adsorption Surfaces Recognition Peptides Simulations Binding Nanomaterials
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73882
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. P.,Xu Lv, G. J.,Zhang, H. Y.,et al. Interlayer Water Regulates the Bio-nano Interface of a beta-sheet Protein stacking on Graphene[J]. Scientific Reports,2015,5.
APA	W. P..,Xu Lv, G. J..,Zhang, H. Y..,Li, X..,Liu, S. J..,...&Wu, R. A..(2015).Interlayer Water Regulates the Bio-nano Interface of a beta-sheet Protein stacking on Graphene.Scientific Reports,5.
MLA	W. P.,et al."Interlayer Water Regulates the Bio-nano Interface of a beta-sheet Protein stacking on Graphene".Scientific Reports 5(2015).