title: Recent advances, and unresolved issues, in the application of computational modelling to the prediction of the biological effects of nanomaterials.
abstract: Nanomaterials research is one of the fastest growing contemporary research areas. The unprecedented properties of these materials have meant that they are being incorporated into products very quickly. Regulatory agencies are concerned they cannot assess the potential hazards of these materials adequately, as data on the biological properties of nanomaterials are still relatively limited and expensive to acquire. Computational modelling methods have much to offer in helping understand the mechanisms by which toxicity may occur, and in predicting the likelihood of adverse biological impacts of materials not yet tested experimentally. This paper reviews the progress these methods, particularly those QSAR-based, have made in understanding and predicting potentially adverse biological effects of nanomaterials, and also the limitations and pitfalls of these methods.
authors.affiliation: CSIRO Manufacturing Flagship, Bag 10 Clayton South MDC 3169 Australia; Monash Institute of Pharmaceutical Sciences, 392 Royal Parade, Parkville 3052, Australia; Latrobe Institute for Molecular Science, Bundoora 3083, Australia; School of Chemical and Physical Sciences, Flinders University, Bedford Park 5042, Australia. Electronic address: dave.winkler@csiro.au.
authors.forename: David A
authors.initials: DA
authors.lastname: Winkler
mesh_terms: D000818:Animals; D001672:Biocompatible Materials / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity*; D002462:Cell Membrane / Q000187:drug effects / Q000378:metabolism; D003198:Computer Simulation / Q000639:trends*; D005544:Forecasting; D006801:Humans; D049329:Nanostructures / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001672:Biocompatible Materials
keywords: Computational modelling; Molecular dynamics; Nanotoxicology; Quantitative structure–property relationship, QSPR; Recent advances; Unresolved issues