Influência da concentração de nanopartículas de ouro do tipo (AU)144(SRCOO1−)60 em solução: uma análise utilizando dinâmica molecular

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Universidade Federal de Goiás
In this study, we investigated the behavior of interactions between functionalized gold nanoparticles (NPs), specifically of the (Au)144(SRCOO1-)60 type, and sodium ions Na{1+) in aqueous solution. These nanoparticles play a crucial role in research on necrosis and mitochondrial damage in several cell lines, and it is essential to understand their ability to insert and penetrate lipid membranes, and how this relates to their charge and surface composition (functionalization). The study was conducted utilizing classical molecular dynamics simulations (MD) in conjunction with developed analytical protocols to assess the impacts of increasing the quantity of nanoparticles in the solution, resulting in a subsequent rise in AuNP concentration. The objective was to investigate how this variation affects the energetic interaction between nanoparticles and ions, the distribution of hydrogen bonds (HBs) formed between nanoparticles and water molecules, the lifetime of these HBs interactions, as well as changes in the spatial arrangement and on the dynamics and mobility of nanoparticles in solution. By exploring these aspects, we seek to understand how increasing the concentration of AuNPs can impact the properties and behavior of these nanostructures in aqueous solution. These insights are relevant to provide a more complete understanding of the interactions of gold nanoparticles in a biologically relevant environment, and may contribute to the development of more effective therapeutic and diagnostic strategies based on nanotechnology.
Dinâmica molecular, Nanopartículas de ouro, Interação iônica, Molecular dynamics, Gold nanoparticles, Ionic interaction
BORDONI, Giulia Picciola. Influência da concentração de nanopartículas de ouro do tipo (AU)144(SRCOO1−)60 em solução: uma análise utilizando dinâmica molecular. 2023. 80 f. Trabalho de Conclusão de Curso (Bacharelado em Física Médica) - Instituto de Física, Universidade Federal de Goiás, Goiânia, 2023.