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Enhancement of water permeation across nanochannels by partial charges mimicked from biological channels
Gong, XJ(弓晓晶); Fang, HP(方海平); Gong, XJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
2008
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume17Issue:7Pages:2739
AbstractIn biological water channel aquaporins (AQPs), it is believed that the bipolar orientation of the single-file water molecules inside the channel blocks proton permeation but not water transport. In this paper, the water permeation and particularly the water-selective behaviour across a single-walled carbon nanotube (SWNT) with two partial charges adjacent to the wall of the SWNT are studied by molecular dynamics simulations, in which the distance between the two partial charges is varied from 0.14 nm to 0.5 nm and the charges each have a quantity of 0.5 c. The two partial charges are used to mimic the charge distribution of the conserved non-pseudoautosomal (NPA) (asparagine/proline/alanine) regions in AQPs. Compared with across the nanochannel in a system with one +1 e charge, the water permeation across the nanochannel is greatly enhanced in a system with two +0.5 e charges when charges are close to the nanotube, i.e. the two partial charges permit more rapid water diffusion and maintain better bipolar order along the water file when the distance between the two charges and the wall of SWNT is smaller than about 0.05 nm. The bipolar orientation of the single-file water molecules is crucial for the exclusion of proton transfer. These findings may serve as guidelines for the future nanodevices by using charges to transport water and have biological implications because membrane water channels share a similar single-file water chain and positive charged region at centre and provide an insight into why two residues are necessitated in the central region of water channel protein.
Subject AreaPhysics
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000257843000064
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/7721
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorGong, XJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Gong, XJ,Fang, HP,Gong, XJ . Enhancement of water permeation across nanochannels by partial charges mimicked from biological channels[J]. CHINESE PHYSICS B,2008,17(7):2739.
APA Gong, XJ,Fang, HP,&Gong, XJ .(2008).Enhancement of water permeation across nanochannels by partial charges mimicked from biological channels.CHINESE PHYSICS B,17(7),2739.
MLA Gong, XJ,et al."Enhancement of water permeation across nanochannels by partial charges mimicked from biological channels".CHINESE PHYSICS B 17.7(2008):2739.
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