Preparation of Water Soluble Single Walled Carbon Nanotubes: Study of the Chirality Effect Insights from Molecular Dynamics Simulations

Single walled carbon nanotubes (SWCNTs) have become one of the best carriers for drug delivery because of their huge surface, size scale, and high cellular uptake. The SWCNTs dispersion in aqueous conditions and rending their biocompatibility require proper surface functionalization by various biomolecules such as proteins and peptides. Recently a biologically compatible peptide (named PW3 with the sequence of NH2-Trp-Val-Trp-Val-Trp-Val-Lys-Lys-COOH) has been introduced as a good candidate for modification of carbon nanotubes due to its high affinity toward the exterior surface of these nano-carriers. In order to optimize the PW3 modification of SWCNT, the effect of chirality SWCNT on the PW3/SWCNT complex solubility was investigated using molecular dynamics (MD) simulations. It was revealed that the PW3 functionalized carbon nanotubes of zigzag and chiral types were suitable for drug delivery due to the higher solubility at 310 K. Lys amino acids and their side chains could significantly contribute in the system solubility.