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      Biological Responses to Engineered Nanomaterials: Needs for the Next Decade

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          Abstract

          The interaction of nanomaterials with biomolecules, cells, and organisms is an enormously vital area of current research, with applications in nanoenabled diagnostics, imaging agents, therapeutics, and contaminant removal technologies. Yet the potential for adverse biological and environmental impacts of nanomaterial exposure is considerable and needs to be addressed to ensure sustainable development of nanomaterials. In this Outlook four research needs for the next decade are outlined: (i) measurement of the chemical nature of nanomaterials in dynamic, complex aqueous environments; (ii) real-time measurements of nanomaterial–biological interactions with chemical specificity; (iii) delineation of molecular modes of action for nanomaterial effects on living systems as functions of nanomaterial properties; and (iv) an integrated systems approach that includes computation and simulation across orders of magnitude in time and space.

          Abstract

          The interaction of nanomaterials with biosystems is a vital area of research. Yet the potential for adverse impacts is a concern. Research needs are outlined to enable sustainable nanotechnology.

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          Most cited references42

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          Chemistry and properties of nanocrystals of different shapes.

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            Nanoparticle size and surface properties determine the protein corona with possible implications for biological impacts.

            Nanoparticles in a biological fluid (plasma, or otherwise) associate with a range of biopolymers, especially proteins, organized into the "protein corona" that is associated with the nanoparticle and continuously exchanging with the proteins in the environment. Methodologies to determine the corona and to understand its dependence on nanomaterial properties are likely to become important in bionanoscience. Here, we study the long-lived ("hard") protein corona formed from human plasma for a range of nanoparticles that differ in surface properties and size. Six different polystyrene nanoparticles were studied: three different surface chemistries (plain PS, carboxyl-modified, and amine-modified) and two sizes of each (50 and 100 nm), enabling us to perform systematic studies of the effect of surface properties and size on the detailed protein coronas. Proteins in the corona that are conserved and unique across the nanoparticle types were identified and classified according to the protein functional properties. Remarkably, both size and surface properties were found to play a very significant role in determining the nanoparticle coronas on the different particles of identical materials. We comment on the future need for scientific understanding, characterization, and possibly some additional emphasis on standards for the surfaces of nanoparticles.
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              Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

              During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science-promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. (c) 2008 Wiley Periodicals, Inc.
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                Author and article information

                Journal
                ACS Cent Sci
                ACS Cent Sci
                oc
                acscii
                ACS Central Science
                American Chemical Society
                2374-7943
                2374-7951
                09 June 2015
                24 June 2015
                : 1
                : 3
                : 117-123
                Affiliations
                [1]Department of Chemistry, University of Illinois at Urbana−Champaign , 600 South Mathews Avenue, Urbana, Illinois 61801, United States
                [2]Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208, United States
                [3]Department of Chemistry, University of Wisconsin—Madison , 1101 University Avenue, Madison, Wisconsin 53706, United States
                [4]Department of Chemistry, University of Minnesota , 207 Pleasant Street SE, Minneapolis, Minnesota 55455, United States
                [5]School of Chemistry and Biochemistry, Georgia Institute of Technology , 901 Atlantic Drive, Atlanta, Georgia 30332, United States
                [6]School of Freshwater Sciences, University of Wisconsin—Milwaukee , 600 East Greenfield Avenue, Milwaukee, Wisconsin 53204, United States
                [7]Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory , 3335 Innovation Boulevard, Richland, Washington 99352, United States
                [8]Department of Chemistry, University of Maryland, Baltimore County , 1000 Hilltop Circle, Baltimore, Maryland 21250, United States
                Author notes
                Article
                10.1021/acscentsci.5b00182
                4827556
                27162961
                83a325aa-805c-411f-a630-3b4b33ec3a74
                Copyright © 2015 American Chemical Society

                This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

                History
                : 04 May 2015
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                Outlook
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                oc5b00182
                oc-2015-00182j

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