Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene

	Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene
	Cheng, Chang-Li 1,2; Zhao, Guang-Jiu 1
刊名	nanoscale
	2012
卷号	4 期号:7 页码:2301-2305
通讯作者	赵广久
产权排序	1,1
英文摘要	in the present work, we explored the diameter selectivity of dynamic self-assembly for the single-strand dna (ssdna) encapsulation in double-walled nanotubes (dwnts) via molecular dynamics simulation method. moreover, the pulling out process was carried out by steered molecular dynamics simulations. considering pi-pi stacking and solvent accessibility together, base-cnt binding should be strongest on a graphene sheet and weakest on the inner cnt surface. when pulling the ssdna out of the single-walled carbon nanotube (swnt), the force exhibits characteristic fluctuations around a plateau about 300 pn. each fluctuation force pulse to pull ssdna corresponds to the exit of one base. in addition, the solvents used for the system are also of significant interest. water does play an important role in encapsulation process but doesn't in the pulling out process.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences ; technology
类目[WOS]	chemistry, multidisciplinary ; nanoscience & nanotechnology ; materials science, multidisciplinary ; physics, applied
研究领域[WOS]	chemistry ; science & technology - other topics ; materials science ; physics
关键词[WOS]	nanopores ; separation ; delivery ; hybrids
收录类别	SCI
语种	英语
WOS记录号	WOS:000301591300017
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/118129]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.NE Normal Univ, Sch Phys, Changchun 130024, Peoples R China
推荐引用方式 GB/T 7714	Cheng, Chang-Li,Zhao, Guang-Jiu. Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene[J]. nanoscale,2012,4(7):2301-2305.
APA	Cheng, Chang-Li,&Zhao, Guang-Jiu.(2012).Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene.nanoscale,4(7),2301-2305.
MLA	Cheng, Chang-Li,et al."Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene".nanoscale 4.7(2012):2301-2305.