Recent advances in the detection and quantification of manufactured nanoparticles (MNPs) in complex environmental and biological matrices
Extensive use of manufactured nanoparticles (MNPs) across diverse sectors has
necessitated the development of reliable, sensitive, and precise methods for their …
necessitated the development of reliable, sensitive, and precise methods for their …
In chemico methodology for engineered nanomaterial categorization according to number, nature and oxidative potential of reactive surface sites
Methanol probe chemisorption quantifies the number of reactive sites at the surface of
engineered nanomaterials, enabling normalization per reactive site in reactivity and toxicity …
engineered nanomaterials, enabling normalization per reactive site in reactivity and toxicity …
Classification-Based Detection and Quantification of Cross-Domain Data Bias in Materials Discovery
It stands to reason that the amount and the quality of data are of key importance for setting
up accurate artificial intelligence (AI)-driven models. Among others, a fundamental aspect to …
up accurate artificial intelligence (AI)-driven models. Among others, a fundamental aspect to …
Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategy
Metal oxides (MOs) are key materials in many fields, including technological, industrial, and
biomedical applications. In most of these implementations, surface reactivity and reducibility …
biomedical applications. In most of these implementations, surface reactivity and reducibility …
[HTML][HTML] Building species trait-specific nano-QSARs: Model stacking, navigating model uncertainties and limitations, and the effect of dataset size
A strong need exists for broadly applicable nano-QSARs, capable of predicting toxicological
outcomes towards untested species and nanomaterials, under different environmental …
outcomes towards untested species and nanomaterials, under different environmental …
Multiscale physics-based in silico modelling of nanocarrier-assisted intravascular drug delivery
A rational design of drug nanocarriers supported by in silico modelling tools can improve the
efficacy of nanosystem-based intravascular drug delivery (IVDD). Computational model …
efficacy of nanosystem-based intravascular drug delivery (IVDD). Computational model …
Machine Learning Allowed Interpreting Toxicity of a Fe-Doped CuO NM Library Large Data Set─ An Environmental In Vivo Case Study
JJ Scott-Fordsmand, SIL Gomes… - … applied materials & …, 2024 - ACS Publications
The wide variation of nanomaterial (NM) characters (size, shape, and properties) and the
related impacts on living organisms make it virtually impossible to assess their safety; the …
related impacts on living organisms make it virtually impossible to assess their safety; the …
A Neural-Network-Based Map** and Optimization Framework for High-Precision Coarse-Grained Simulation
Z Zhong, L Xu, J Jiang - Journal of Chemical Theory and …, 2024 - ACS Publications
The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-
precision molecular simulations of large systems with complex molecules. We present an …
precision molecular simulations of large systems with complex molecules. We present an …
Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning
M Saeedimasine, R Rahmani… - Journal of Chemical …, 2024 - ACS Publications
Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments of
lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular …
lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular …
[HTML][HTML] Nanomaterial grou**: Unraveling the relationship of induced mechanisms and potency at a temporal scale
Grou** is a fundamental step to generalize engineered nanomaterials (ENM) hazard.
However, most strategies lack comprehensiveness in ENM and experimental settings …
However, most strategies lack comprehensiveness in ENM and experimental settings …