Computational Nanotoxicology
Computational Chemistry

Computational Nanotoxicology

Challenges and Perspectives

Edited by Agnieszka Gajewicz and Tomasz Puzyn

552 pages, 153.00 x 229.00 mm

  • Hardcover -
  • ISBN: 9789814800648
  • Published: December 2019

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The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology.

The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure–activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics). The book also reviews all available methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, including heterogeneous/modified nanoparticles; provides a general idea about recent trends in the validation of computational methods; and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges with respect to the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling techniques for nanotoxicology. It is a great textbook for advanced undergraduate- and graduate-level students in nanotechnology/nanotoxicology; researchers in nanotechnology/nanotoxicology, chemistry, biology, and medicine; nanotechnology-based product development engineers and regulators. 

Key Features:

  • Focuses on computational chemistry, nanochemoinformatic methods, and nanobioinformatic methods
  • Reviews available methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles
  • Provides a general idea about recent trends in the validation of computational methods and discusses ways to cope with the uncertainty of predictions
  • Highlights the status quo and further challenges with respect to the application of computational methods in regulation and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling techniques for nanotoxicology