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Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors

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Abstract

The effects of varying nanoparticle size; polyethylene glycol (PEG) molecule length, type, and density; and functional groups for drug delivery systems are investigated computationally. A molecular dynamics (MD) study in the framework of a Monte Carlo simulated annealing scheme is done on gold nanoparticles (Au NPs) for sizes of 2.6 nm, 3.4 nm and 6.8 nm. The bonding of PEG molecules is investigated, and the binding energy (BE) is analysed as a reference to chemisorption and physisorption of the molecules. To investigate the frontier molecular orbitals and molecular electrostatic potentials, density functional theory (DFT) simulations are also performed for various PEG lengths and functional groups (FGs). The study reports on three conclusions: firstly, reducing the Au NP size leads to coordination number (CN) loss as the number of lowly coordinated atoms increases with decreasing particle size. Secondly, the stability of the Au-PEG system is independent of length beyond \(n=2\). And due to PEG high steric repulsion, the number of these molecules that can be physically adsorbed to the surface is limited. And thirdly, the FGs can be grouped into electron-withdrawing group (–NTA, Biotin, COOH) and electron-donating group (–NH2, OH). In future work, we will study how these conclusions influence the Au drug delivery system toxicity and cellular uptake.

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Funding

DSI grant number DSI/CON C2353/2021 and the National Research Foundations (NRF) grant number: PR_IFR220207659371.

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Authors and Affiliations

  1. Department of Physics, University of the Free State, Nelson Mandela Avenue, Park West, Bloemfontein, 9301, South Africa

    S. Nqayi, S. Cronjé & R. A. Harris

  2. School of Pathology, Haematology and Molecular Medicine, University of the Witwatersrand, and Water Research Group, North West University, Potchefstroom, 2520, South Africa

    M. Gulumian

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Mr. S. Nqayi (PhD candidate): simulation and modelling, collecting of data, writing of manuscript. Prof. M. Gulumian: co-supervisor, technical guidance, review of manuscript, grant holder. Dr. S. Cronje: co-supervisor, reviewing of manuscript. Prof. R.A. Harris: supervisor of Ph.D. candidate; assist with simulation and modelling, assist with writing/reviewing of manuscript, grant-holder.

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Nqayi, S., Gulumian, M., Cronjé, S. et al. Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors. J Mol Model 28, 376 (2022). https://doi.org/10.1007/s00894-022-05367-6

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