2026-04-19T14:07:59Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/105242025-06-13T11:09:54Zcom_10259_6168com_10259_5086com_10259_2604col_10259_6169

Aguilar Cuesta, Nuria 836 600 0000-0002-9339-4330 Fuente Gamero, Patricia de la 965 600 0000-0002-6048-1534 Fernández Pampín, Natalia 810 600 Martel Martín, Sonia 790 600 0000-0001-9080-0877 Gómez Cuadrado, Laura 928 600 0000-0002-4754-2582 Marcos Villa, Pedro A. 336 600 0000-0002-6890-8088 Bol Arreba, Alfredo 70 600 0000-0003-4641-4826 Rumbo Lorenzo, Carlos 505 600 0000-0002-5038-0334 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 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. This work was funded by European Union H2020 Program (H2020-NMBP-TO-IND-2020-twostage-DIAGONAL-GA- 953152) and Junta de Castilla y León (Spain, project NANOCOMP - BU058P20). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. Authors declare no competing interests. application/pdf text/csv eng Elsevier NanoImpact. 2025, V. 38, 100563 https://doi.org/10.1016/j.impact.2025.100563 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Graphene nanoflakes Density Functional Theory (DFT) In silico toxicity Machine learning Nano-bio interactions Química Química física Chemistry Chemistry, Physical and theoretical In silico exploration of graphene nanoflakes: From DFT simulations to machine learning-driven toxicity predictions info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion NanoImpact 38 100563 THUMBNAIL Aguilar-nanoimpact_2025.pdf.jpg Aguilar-nanoimpact_2025.pdf.jpg IM Thumbnail image/jpeg 4953 https://riubu.ubu.es/bitstream/10259/10524/6/Aguilar-nanoimpact_2025.pdf.jpg 9503d2f066c3a64f75e35b67e5574ae8 MD5 6 Aguilar-nanoimpact_2025_supplementary_2.pdf.jpg Aguilar-nanoimpact_2025_supplementary_2.pdf.jpg IM Thumbnail image/jpeg 3821 https://riubu.ubu.es/bitstream/10259/10524/7/Aguilar-nanoimpact_2025_supplementary_2.pdf.jpg 5c4db2525062ab3439044f889c64466d MD5 7 LICENSE license.txt license.txt text/plain; charset=utf-8 1362 https://riubu.ubu.es/bitstream/10259/10524/3/license.txt 5d013bfa6e473ff0db22cd82a4d71a70 MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/10524/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Aguilar-nanoimpact_2025.pdf Aguilar-nanoimpact_2025.pdf application/pdf 5932708 https://riubu.ubu.es/bitstream/10259/10524/1/Aguilar-nanoimpact_2025.pdf 61800b9ec7275963d155b3e14249de3d MD5 1 Aguilar-nanoimpact_2025_supplementary_1.csv Aguilar-nanoimpact_2025_supplementary_1.csv Supplementary material 1 text/csv 93141 https://riubu.ubu.es/bitstream/10259/10524/4/Aguilar-nanoimpact_2025_supplementary_1.csv 3bd91805a166baf40935fa5cd1f61c24 MD5 4 Aguilar-nanoimpact_2025_supplementary_2.pdf Aguilar-nanoimpact_2025_supplementary_2.pdf Supplementary material 2 application/pdf 2643909 https://riubu.ubu.es/bitstream/10259/10524/5/Aguilar-nanoimpact_2025_supplementary_2.pdf 77e1e6baea7c9b629c1564579769971c MD5 5 10259/10524 oai:riubu.ubu.es:10259/10524 2025-06-13 13:09:54.287 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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