RT info:eu-repo/semantics/article
T1 Theoretical multiscale study on the properties, aqueous solution behavior and biological impact of zinc oxide nanoparticles
A1 Aguilar Cuesta, Nuria
A1 Rozas Azcona, Sara
A1 Escamilla Roa, Elisabeth
A1 Rumbo Lorenzo, Carlos
A1 Martel Martín, Sonia
A1 Barros García, Rocío
A1 Marcos Villa, Pedro A.
A1 Bol Arreba, Alfredo
A1 Aparicio Martínez, Santiago
K1 Zinc oxide
K1 Nanoparticles
K1 Density Functional Theory
K1 Molecular Dynamics
K1 Protein docking
K1 Cell membranes
K1 Química física
K1 Chemistry, Physical and theoretical
AB The aim of this theoretical study is to describe the relationship between the structure and the physicochemical properties of zinc oxide nanoparticles (ZnO NPs) and Mn doped ZnO NPs to assess their toxicological impact. In order to do so, a multiscale modelling approach is applied. Different nanoparticles, as well as the mechanism(s) of nanoparticle aggregation and growing, are characterized in terms of size and shape considering electronic, surface, structural and topological properties via quantum mechanics simulations. To evaluate the toxicology impact of ZnO NPs in human health safety and their possible environmental impact, classical molecular dynamics simulations were carried out to study the interaction between the nanomaterials and biological target systems: a set of selected human proteins and model plasma membranes. Likewise, the simulation of nanoparticles dispersion in aqueous media along with water adsorption on their surfaces was conducted.The mayor findings may be summarized as: (i) the ZnO NPs from 12 to 96 (ZnO) units are characterized and their interaction energies, HOMO-LUMO gaps, superficial areas and volumes are reported; (ii) the (ZnO)12 NP and Zn11MnO12 NP are further characterized via their topological properties, vibrational spectra, PDOS and non-covalent interactions; (iii) the doping with Mn atoms is favourable. The interaction energies, HOMO-LUMO orbitals and gaps, PDOS, atomic charges, superficial areas and volumes are reported for NPs doped with up to 5 Mn atoms; (iv) high water affinity for ZnO NPs is reported with both quantum and classical calculations, v) (ZnO)12 NPs do not penetrate the cell membrane and (vi) the affinity energy of both ZnO and Mn doped NPs for human proteins is moderate.The reported results provide in-depth whole-chain studies of zinc oxide nanoparticles, which have been successfully applied for different technologies.
PB Elsevier
SN 2468-0230
YR 2024
FD 2024-03
LK http://hdl.handle.net/10259/9503
UL http://hdl.handle.net/10259/9503
LA eng
NO This work was funded by Junta de Castilla y León (Spain, project NANOCOMP - BU058P20), European Union H2020 Program (H2020-NMBP-TO-IND-2020-twostage-DIAGONAL-GA- 953152).
DS Repositorio Institucional de la Universidad de Burgos
RD 04-dic-2024