The Interactions Of SsDNA/Protein With Carbon Nanotubes

Carbon nanotubes (CNTs) entered the domain of biological research a few years ago,creating a significant amount of interest due to their extraordinary mechanical, electronic,optical, and magnetic properties in materials science. Many applications of CNT have beenreported in physical, biotechnological, and biomedical fields, such as hydrogen storage,fullerene encapsulation (C20, C60), biosensors, biocatalysts and biomedical devices. Inparticular, hybrids of CNT and biological molecules have been utilized for numerousapplications, such as targeted cellular drug and RNA delivery, chemical sensing and in vivoimaging.In this paper, the encapsulation and wrapping behaviours of biomolecules with thesingle-walled carbon nanotubes (SWCNTs) were investigated. We report the moleculardynamics (MD) simulation results for the encapsulation of single-strand DNA (ssDNA), thenanoinjection with carbon nanotubes, the wrapping behavior of ssDNAs on the SWCNT.Firstly, we investigate the encapsulation of single-strand DNA (ssDNA) containing8adenine bases with (17,17)-(12,12) SWCNTs. The effect of the diameter and length ofSWCNTs on the encapsulation process are explored. The free energy of the encapsulatedssDNA for each SWCNT is also obtained via the steered molecular dynamics simulation. Themost suitable SWCNT for encapsulating the ssDNA are also suggested.Secondly, based on the interactions between the Zinc finger protein (ZNF) and thesingle-walled carbon nanotubes (SWCNTs), we design a nanodevice to spontaneously injectZNF. The new injection device involves four essential components: a small-diameter SWCNTas a plunger, a large-diameter SWCNT as a tube as well as the nozzle and needle, ZNF andwater solution. The injection process is demonstrated with molecular dynamics simulations.The effects of the diameter, chirality and length of SWCNT on the injection behavior areanalyzed.Finally, the single-walled carbon nanotube (SWCNT) to the biological molecules hybridcontinues to attract significant interests in sensing, imaging, and drug delivery. Usingmolecular dynamics simulation, we investigate the dynamics properties that (16,0) SWCNTadsorbsthe single-strand DNA (ssDNA) containing25thymine bases. The wrappingbehaviorof ssDNAs with the different number of ssDNA on the SWCNT are explored. The wrapping effect of the number of ssDNAs on (16,0) SWCNT is also examined.The understanding of these fundamental interactions and changes of biomolecules areprovided valuable informations for controlling biomolecule encapsulation and wrappingbeviour in CNT. It is expected that the present investigation can provide a help formanufactureing practical CNT-based devices for delivery of inhibitor, vaccine and drug infuture.