RT info:eu-repo/semantics/article
T1 In silico exploration of graphene nanoflakes: From DFT simulations to machine learning-driven toxicity predictions
A1 Aguilar Cuesta, Nuria
A1 Fuente Gamero, Patricia de la
A1 Fernández Pampín, Natalia
A1 Martel Martín, Sonia
A1 Gómez Cuadrado, Laura
A1 Marcos Villa, Pedro A.
A1 Bol Arreba, Alfredo
A1 Rumbo Lorenzo, Carlos
A1 Aparicio Martínez, Santiago
K1 Graphene nanoflakes
K1 Density Functional Theory (DFT)
K1 In silico toxicity
K1 Machine learning
K1 Nano-bio interactions
K1 Química
K1 Chemistry
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB Elsevier
SN 2452-0748
YR 2025
FD 2025-04
LK https://hdl.handle.net/10259/10524
UL https://hdl.handle.net/10259/10524
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 19-abr-2026