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The book focuses on methodology. Special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods; and (iii) nanobioinformatic.

Computational Nanotoxicology

1. Modeling of Nanomaterials for Safety Assessment: From Regulatory Requirements to Supporting Scientific Theories





Lara Lamon et al.





2. Current Developments and Recommendations in Computational Nanotoxicology in View of Regulatory Application





Andrea-Nicole Richarz et al.





3. Physicochemical Properties of Nanomaterials from in silico simulations: An Introduction to Density Functional Theory and Beyond





Laura Escorihuela et al.





4. Bionano Interactions: A Key to a Mechanistic Understanding of Nanoparticle Toxicity





David Power et al.





5. From Modeling Nanoparticle-Membrane Interactions toward Nanotoxicology





Karandeep Singh et al.





6. Descriptors in Nano-QSAR/Nano-QSPR Modeling





Ewelina Wyrzykowska et al.





7. Nano-QSAR for Environmental Hazard Assessment: Turning Challenges into Opportunities





Willie Peijnenburg, Guangchao Chen and Martina Vijver





8. Read-Across to Fill Toxicological Data Gaps: Good Practice to Ensure Success with Nanoparticles





Mark T.D. Cronin et al.





9. Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future





Supratik Kar, Shinjita Ghosh, and Jerzy Leszczynski





10. On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models





Supratik Kar, Kunal Roy and Jerzy Leszczynski





11. Green Toxicology Meets Nanotoxicology: The Process of Sustainable Nanomaterial Development and Use





Alexandra Maertens and Thomas Hartung





12. Issues for and Examples of Computational Design of "Safe-by-Design" Nanomaterials





David A Winkler