Charge-tunable insertion process of carbon nanotubes into DNA nanotubes

• Charge tunable encapsulation process of carbon nanotubes into DNA nanotube.
• Estimation of encapsulation time of carbon nanotubes into DNA nanotubes.
• Interaction of biomolecules and carbon nanotubes.
• Constructing organic–inorganic hybrid materials.

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 21.9 s 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.

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