title: Charge-tunable insertion process of carbon nanotubes into DNA nanotubes.
abstract: Control over interactions with biomolecules holds the key of the applications of carbon nanotubes (CNTs) in biotechnology. Here we report a molecule dynamics study on the encapsulation process of different charged CNTs into DNA nanotubes. Our results demonstrated that insertion process of CNTs into DNA nanotubes are charge-tunable. The positive charged CNTs could spontaneously encapsulate and confined in the hollow of DNA nanotubes under the combination of electrostatic and vdW interaction in our ns scale simulation. The conformation of DNA nanotubes is very stable even after the insertion of CNTs. For pristine CNTs, it could not entirely encapsulated by DNA nanotubes in simulation scale in this study. The encapsulation time of pristine CNTs into DNA nanotubes was estimated about 21.9s based on the potential of mean force along the reaction coordination of encapsulation process of CNTs into DNA nanotubes. In addition, the encapsulation process was also affected by the diameter of CNTs. These findings highlight the charge-tunable self-assembly process of nanomaterials and biomolecules. Our study suggests that the encapsulated CNTs-DNA nanotubes could be used as building blocks for constructing organic-inorganic hybrid materials and has the potential applications in the field of biosensor, drug delivery system and biomaterials etc.
authors.affiliation: College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, People's Republic of China; Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors.forename: Lijun
authors.initials: L
authors.lastname: Liang
authors.affiliation: Research Institute for Soft Matter and Biomimetics, Department of Physics, Xiamen University, Xiamen 361005, People's Republic of China.
authors.forename: Zhisen
authors.initials: Z
authors.lastname: Zhang
authors.affiliation: College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, People's Republic of China.
authors.forename: Zhe
authors.initials: Z
authors.lastname: Kong
authors.affiliation: School of Medicine, Hangzhou Normal University, Hangzhou 310016, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Liu
authors.affiliation: School of Medicine, Hangzhou Normal University, Hangzhou 310016, People's Republic of China. Electronic address: shen.jiawei@hotmail.com.
authors.forename: Jia-Wei
authors.initials: JW
authors.lastname: Shen
authors.affiliation: College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, People's Republic of China.
authors.forename: Debing
authors.initials: D
authors.lastname: Li
authors.affiliation: Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China. Electronic address: qiwang@zju.edu.cn.
authors.forename: Qi
authors.initials: Q
authors.lastname: Wang
mesh_terms: D015374:Biosensing Techniques; D004247:DNA / Q000737:chemistry* / Q000235:genetics; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*
chemical_list: D037742:Nanotubes, Carbon; D004247:DNA
keywords: Carbon nanotube; DNA nanotube; Hybrid inorganic–organic nanomaterials; Self-assembly