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Numerical simulation of the transport process of biomolecules and ions at molecular level in parallel carbon-wall nanofluidic channels
Liu, K; Ning, YC; Ba, DC; Xiao, SW; Zhang, XL; Wang, DY; Du, GY; Ba, YS; Xiao SW(肖松文)
刊名BULGARIAN CHEMICAL COMMUNICATIONS
2015
卷号47期号:4页码:1067-1071
关键词Molecular simulation nanofluidic channel protein molecules transport process GROMACS
学科分类Chemistry
文章类型Article; Proceedings Paper
英文摘要The manipulation of biomolecules in nano-scale channels is quite interesting but full of challenge. One of the preconditions is to understand the transport process of biomolecules and ions in nanofluidic channels. In this issue, numerical simulations were carried out at a molecular level. The model of polypeptide GNNQQNY was introduced as a protein molecule under different conditions varying the driving factors like channel height, solution concentration and electric field intensity. The simulated results were discussed and analysed by comparing the molecular distribution, protein molecules' movement amplitude and potential energy. The decreasing channel height greatly influences the movement of proteins due to the more obvious electric double layer (EDL) effect. The increasing ionic concentration helps the passage of protein molecules while the layered concentration phenomenon of molecules and ions nearby the channel wall aggravates with the average ionic density. The electric field strength was also found to be an effective tool to control the passage of protein molecules. The results were helpful to understand the transport of biomolecules in nanofluidic channels.
类目[WOS]Chemistry, Multidisciplinary
收录类别SCI ; CPCI
WOS记录号WOS:000367652100015
引用统计
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228863
专题东莞分部_期刊论文
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GB/T 7714
Liu, K,Ning, YC,Ba, DC,et al. Numerical simulation of the transport process of biomolecules and ions at molecular level in parallel carbon-wall nanofluidic channels[J]. BULGARIAN CHEMICAL COMMUNICATIONS,2015,47(4):1067-1071.
APA Liu, K.,Ning, YC.,Ba, DC.,Xiao, SW.,Zhang, XL.,...&肖松文.(2015).Numerical simulation of the transport process of biomolecules and ions at molecular level in parallel carbon-wall nanofluidic channels.BULGARIAN CHEMICAL COMMUNICATIONS,47(4),1067-1071.
MLA Liu, K,et al."Numerical simulation of the transport process of biomolecules and ions at molecular level in parallel carbon-wall nanofluidic channels".BULGARIAN CHEMICAL COMMUNICATIONS 47.4(2015):1067-1071.
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