Extensive use of manufactured nanoparticles (MNPs) across diverse sectors has
necessitated the development of reliable, sensitive, and precise methods for their …

Methanol probe chemisorption quantifies the number of reactive sites at the surface of
engineered nanomaterials, enabling normalization per reactive site in reactivity and toxicity …

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 …

Metal oxides (MOs) are key materials in many fields, including technological, industrial, and
biomedical applications. In most of these implementations, surface reactivity and reducibility …

A strong need exists for broadly applicable nano-QSARs, capable of predicting toxicological
outcomes towards untested species and nanomaterials, under different environmental …

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 …

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 …

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 …

Grouping is a fundamental step to generalize engineered nanomaterials (ENM) hazard.
However, most strategies lack comprehensiveness in ENM and experimental settings …

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 …