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学科主题: 物理化学
题名: Steered molecular dynamics simulation study on dynamic self-assembly of single-stranded DNA with double-walled carbon nanotube and graphene
作者: Cheng, Chang-Li1, 2;  Zhao, Guang-Jiu1
通讯作者: 赵广久
刊名: NANOSCALE
发表日期: 2012
DOI: 10.1039/c2nr12112c
卷: 4, 期:7, 页:2301-2305
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
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
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.
关键词[WOS]: NANOPORES ;  SEPARATION ;  DELIVERY ;  HYBRIDS
语种: 英语
WOS记录号: WOS:000301591300017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118129
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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