Computational Approaches

While experimental assessment of the biological effects of nanomaterials is essential properly to assign risk to these materials, in silico computational methods provide considerable promise in augmenting experiments. Although the biological effects of nanomaterials will be more difficult to model than those of small molecules, drugs and chemicals, recent reports have shown that quantitative structure–activity relationships (QSAR) and quantum chemical methods can provide very useful mechanistic and predictive information for nanomaterials. We explain why in silico methods are an essential addition to the nanomaterials research toolkit, why nanomaterials may be more difficult to model than single molecules, and give examples of recent successful models of the biological effects of nanoparticles.