Computational approaches

While experimental assessment of the biological effects of nanomaterials is essential to properly assign risk to these materials, computational methods provide considerable promise in supplementing experimental approaches. Indeed, 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 and quantum chemical methods can provide very useful mechanistic and predictive information for nanomaterials. In the present chapter, we explain why in silico computational methods are an essential addition to the nanomaterial research toolkit and why nanomaterials may be more difficult to model than single molecules, and provide examples of recent successful models of the biological effects of nanomaterials.