Computational Approaches

Vidana Epa, Dave Winkler, Lang Tran

Research output: Chapter in Book/Report/Conference proceedingChapter (Book)Otherpeer-review


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.
Original languageEnglish
Title of host publicationAdverse Effects of Engineered Nanomaterials
Subtitle of host publicationExposure, Toxicology, and Impact on Human Health
EditorsBengt Fadeel, Antonio Pietroiusti, Anna A Shvedova
Number of pages12
ISBN (Print)9780123869401
Publication statusPublished - 27 Jan 2012

Cite this