Computational approaches

Tu C Le, Vidana Chandana Epa, Lang Tran, Dave Winkler

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

Abstract

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.

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
Place of PublicationLondon UK
PublisherElsevier
Chapter4
Pages83-102
Number of pages20
Edition2nd
ISBN (Print)9780128091999
DOIs
Publication statusPublished - 4 Mar 2017

Keywords

  • Machine learning
  • Molecules
  • Nanomaterials
  • Nanotoxicity
  • ROS
  • Statistical modeling
  • Computational Approaches

    Epa, V., Winkler, D. & Tran, L., 2012, Adverse Effects of Engineered Nanomaterials: exposure, toxicology, and impact on human health. Fadeel, B., Pietroiusti, A. & Shvedova, A. A. (eds.). 1 ed. London UK: Elsevier, p. 85-96 12 p.

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

    10 Citations (Scopus)

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