title: Molecular modeling in structural nano-toxicology: interactions of nano-particles with nano-machinery of cells.
abstract: Over the past two decades, nanotechnology has emerged as a key player in various disciplines of science and technology. Some of the most exciting applications are in the field of biomedicine - for theranostics (for combined diagnostic and therapeutic purposes) as well as for exploration of biological systems. A detailed understanding of the molecular interactions between nanoparticles and biological nano-machinery - macromolecules, membranes, and intracellular organelles - is crucial for obtaining adequate information on mechanisms of action of nanomaterials as well as a perspective on the long term effects of these materials and their possible toxicological outcomes. This review focuses on the use of structure-based computational molecular modeling as a tool to understand and to predict the interactions between nanomaterials and nano-biosystems. We review major approaches and provide examples of computational analysis of the structural principles behind such interactions. A rationale on how nanoparticles of different sizes, shape, structure and chemical properties can affect the organization and functions of nano-machinery of cells is also presented.
authors.affiliation: Pathology & Physiology Research Branch/NIOSH/CDC, Morgantown, WV, USA.
authors.forename: Naveena
authors.initials: N
authors.lastname: Yanamala
authors.forename: Valerian E
authors.initials: VE
authors.lastname: Kagan
authors.forename: Anna A
authors.initials: AA
authors.lastname: Shvedova
mesh_terms: D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry* / Q000633:toxicity; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D013499:Surface Properties; D014116:Toxicology / Q000379:methods
keywords: Comparable sizes of nanoparticles; Computational predictions; Inhibition of nano-mechanisms; Molecular interactions; Nano-bio interactions; Oxidative damage