Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications

This study presents the results of atomistic structural characterisation 3.7 nm diameter gold nanoparticles (NP) coated with polymer polyethylene glycol (PEG)-based ligands different lengths (containing $2-14$ monomers) and solvated in water. The system size composition are selected connection to several experimental studies radiosensitisation mechanisms NPs. coating structure water distribution near NP surface characterised on level by means molecular dynamics simulations. simulations carried out this study, combined our recent [J. Phys. Chem. A 126 (2022) 2170] those from field physics, used calculate key parameters coatings radiosensitising On basis, connections between established for sizes as well densities molecules. quantitative analysis vicinity metal NPs can be evaluate effectiveness a particular based proximity core, which should impact production hydroxyl radicals reactive oxygen species exposed ionising radiation.