2026-04-19T18:53:52Zhttps://riubu.ubu.es/oai/request
oai:riubu.ubu.es:10259/105242025-06-13T11:09:54Zcom_10259_6168com_10259_5086com_10259_2604col_10259_6169
Repositorio Institucional de la Universidad de Burgos author Aguilar Cuesta, Nuria author Fuente Gamero, Patricia de la author Fernández Pampín, Natalia author Martel Martín, Sonia author Gómez Cuadrado, Laura author Marcos Villa, Pedro A. author Bol Arreba, Alfredo author Rumbo Lorenzo, Carlos author Aparicio Martínez, Santiago 2025-06-09T07:42:40Z 2025-06-09T07:42:40Z 2025-04 2452-0748 https://hdl.handle.net/10259/10524 10.1016/j.impact.2025.100563 The present theoretical work provides a ground-breaking and comprehensive study of graphene nanoflakes integrating Density Functional Theory (DFT) simulations, toxicity predictions and a machine learning approach. The properties of graphene nanoflakes as a function of size, shape, and symmetry are systematically analysed using DFT calculations. The interaction of these nanoflakes with human proteins and cell membranes, considered as Molecular Initiating Events for diverse Adverse Outcome Pathways, is explored to infer potential toxicity effects. Leveraging the generated data, machine learning models were developed to predict flake properties and biological interactions. A single score representing the biological interaction or impact of graphene nanoflakes on both proteins and plasma membranes is assigned to each evaluated nanoflake to infer its potential toxicity. Our multiscale approach bring valuable insights into the structure-property-toxicity relationships of graphene nanoflakes, paving the way for their safe and efficient design and application. eng Atribución 4.0 Internacional Graphene nanoflakes Density Functional Theory (DFT) In silico toxicity Machine learning Nano-bio interactions In silico exploration of graphene nanoflakes: From DFT simulations to machine learning-driven toxicity predictions info:eu-repo/semantics/article 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 URL https://riubu.ubu.es/bitstream/10259/10524/1/Aguilar-nanoimpact_2025.pdf File MD5 61800b9ec7275963d155b3e14249de3d 5932708 application/pdf Aguilar-nanoimpact_2025.pdf URL https://riubu.ubu.es/bitstream/10259/10524/4/Aguilar-nanoimpact_2025_supplementary_1.csv File MD5 3bd91805a166baf40935fa5cd1f61c24 93141 text/csv Aguilar-nanoimpact_2025_supplementary_1.csv URL https://riubu.ubu.es/bitstream/10259/10524/5/Aguilar-nanoimpact_2025_supplementary_2.pdf File MD5 77e1e6baea7c9b629c1564579769971c 2643909 application/pdf Aguilar-nanoimpact_2025_supplementary_2.pdf