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    Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices

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    Publication date
    2016
    Author
    Hughes, Zak E.
    Walsh, T.R.
    Keyword
    Gold
    Platinum
    Nanoparticles
    Density functional theory
    Amino acids
    Rights
    (c) 2016 RSC. Full-text reproduced in accordance with the publisher's self-archiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    The operation of many nanostructured biomolecular sensors and catalysts critically hinges on the manipulation of non-covalent adsorption of biomolecules on unfunctionalised noble-metal nanoparticles (NMNPs). Molecular-level structural details of the aqueous biomolecule/NMNP interface are pivotal to the successful realisation of these technologies, but such experimental data are currently scarce and challenging to obtain. Molecular simulations can generate these details, but are limited by the assumption of non-preferential adsorption to NMNP features. Here, via first principles calculations using a vdW-DF functional, and based on nanoscale sized NMNPs, we demonstrate that adsorption preferences to NP features vary with adsorbate chemistry. These results show a clear distinction between hydrocarbons, that prefer adsorption to facets over edges/vertices, over heteroatomic molecules that favour adsorption onto vertices over facets. Our data indicate the inability of widely used force-fields to correctly capture the adsorption of biomolecules onto NMNP surfaces under aqueous conditions. Our findings introduce a rational basis for the development of new force-fields that will reliably capture these phenomena.
    URI
    http://hdl.handle.net/10454/15841
    Version
    Accepted manuscript
    Citation
    Hughes ZE and Walsh TR (2016) Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices. Physical Chemistry Chemical Physics. 18(26): 17525-17533.
    Link to publisher’s version
    https://doi.org/10.1039/C6CP02323A
    Type
    Article
    Collections
    Life Sciences Publications

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