No catches, no fine print just unadulterated book loving, with your favourite books saved to your own digital bookshelf.
New members get entered into our monthly draw to win £100 to spend in your local bookshop Plus lots lots more…Find out more
The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) 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 ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (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). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies 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 in 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 for nanotoxicology.
|Publication date:||26th December 2019|
|Publisher:||Pan Stanford Publishing Pte Ltd|
|Categories:||Quantum & theoretical chemistry, Biology, life sciences, Nanotechnology, Physical chemistry, Materials science, Biology, life sciences,|
Agnieszka Gajewicz is assistant professor at the University of Gdansk, Poland. She has authored more than 45 research publications in leading nanotechnology- and environment-related journals and has received prestigious international and national awards, including the L'Oreal-UNESCO International Rising Talents Award For Women in Science and a fellowship of the Polish Minister of Science and Higher Education for outstanding young researchers. Her current research interests include the development and application of machine learning, statistical learning theory, and chemometrics to address problems and challenges in computer-based methods for chemical safety assessment and the design of new chemicals (nanomaterials, ionic liquids) that are safe ...More About Agnieszka Gajewicz