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

Dickers, Matthew D., Verkhovtsev, Alexey V., Mason, Nigel, Solov’yov, Andrey V. (2023) Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications. The European Physical Journal D, 77 (7). Article Number 141. ISSN 1434-6079. (doi:10.1140/epjd/s10053-023-00726-1) (KAR id:102165)

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This study presents the results of atomistic structural characterisation of 3.7-nm-diameter gold nanoparticles (NP) coated with polymer polyethylene glycol-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 (Verkhovtsev et al. in J Phys Chem A 126:2170–2184, 2022) 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. Graphical abstract:

Item Type: Article
DOI/Identification number: 10.1140/epjd/s10053-023-00726-1
Subjects: Q Science
Q Science > QC Physics
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Funders: Horizon Discovery Group (United Kingdom) (
European Cooperation in Science and Technology (
SWORD Depositor: JISC Publications Router
Depositing User: JISC Publications Router
Date Deposited: 26 Jul 2023 13:18 UTC
Last Modified: 30 Aug 2023 14:06 UTC
Resource URI: (The current URI for this page, for reference purposes)
Dickers, Matthew D.:
Mason, Nigel:
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