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WIREs Nanomed Nanobiotechnol
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QSAR modeling of nanomaterials

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Abstract A thorough understanding of the relationships between the physicochemical properties and the behavior of nanomaterials in biological systems is mandatory for designing safe and efficacious nanomedicines. Quantitative structure‐activity relationship (QSAR) methods help to establish such relationships, although their application to model the behavior of nanomaterials requires new ideas and applications to account for the novel properties of this class of compounds. This review presents and discusses a number of recent inspiring applications of QSAR modeling and descriptors for nanomaterials with a focus on approaches that attempt to describe the interactions that take place at the nano/bio‐interface. The paradigm shift from classic to nano‐QSAR currently relies on both theoretically and experimentally derived descriptors, and the solutions adopted for modeling are diverse, mirroring the structural and behavioral heterogeneity of nanomaterials. Research should focus on both aspects of a QSAR study: the generation of nanospecific theoretical descriptors and experimental test data. WIREs Nanomed Nanobiotechnol 2011 3 298–306 DOI: 10.1002/wnan.137 This article is categorized under: Nanotechnology Approaches to Biology > Nanoscale Systems in Biology Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials

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Applications of molecular mechanics methods for modeling nanomaterials.

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Triangle diagram with fractional Hansen solubility parameters of alumina (D = 44%, P = 19%, H = 37%) and singlewalled carbon nanotubes (D = 64%, P = 20%, H = 16%).

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Electron transfer processes explained with reactivity descriptors. (a) Band gap calculations to determine the (photo)conducting behavior of chemical compounds; (b) direct electron injection from the highest occupied molecular orbital (HOMO) of a compound to the lowest unoccupied molecular orbital (LUMO) of another (this process is feasible if the two orbitals are at comparable energy levels); (c) electron transfer between a redox couple and another compound (if the redox is higher or equal to the LUMO orbital energy, the electron donor of the redox couple transfers an electron to the LUMO orbital).

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Nanotechnology Approaches to Biology > Nanoscale Systems in Biology
Toxicology and Regulatory Issues in Nanomedicine > Toxicology of Nanomaterials

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