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

TL;DR

This paper uses atomistic molecular dynamics simulations to characterize the structure and water distribution of PEG-coated gold nanoparticles, providing insights into their potential effectiveness as radiosensitizers in biomedical applications.

Contribution

It offers a detailed atomistic analysis of PEG-coated gold nanoparticles, linking coating structure and water distribution to radiosensitising potential, which is novel in this context.

Findings

Water distribution near the nanoparticle surface correlates with coating parameters.

Coating structure influences the proximity of water to the gold core.

Results can predict radiosensitising effectiveness based on structural parameters.

Abstract

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