Carbon nanotubes have emerged as highly promising theranostic agents due to their unique structural/physical features, high surface area, and high drug-loading capacity. The high cytotoxicity of carbon nanotubes can be eliminated by noncovalent coating using hydrophilic polymers. We investigated the adsorption of long pyrene functionalized polyethylene glycol (PEG) chains, PEG2000 and PEG5000 , on a single-walled carbon nanotube (SWNT) from a crowded solution. Full-atom molecular dynamics simulations in explicit water were used to mimic the experimental conditions of noncovalent PEGylation with a stoichiometry of one SWNT to ten pyrene-PEG. |
