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

Hughes, Zak E. and Walsh, Tiffany R. 2016, Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices, Physical chemistry chemical physics, vol. 18, no. 26, pp. 17525-17533, doi: 10.1039/c6cp02323a.

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Title Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices
Author(s) Hughes, Zak E.ORCID iD for Hughes, Zak E.
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R.
Journal name Physical chemistry chemical physics
Volume number 18
Issue number 26
Start page 17525
End page 17533
Total pages 9
Publisher Royal Society of Chemistry
Place of publication Chambridge, Eng.
Publication date 2016
ISSN 1463-9084
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Summary 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.
Language eng
DOI 10.1039/c6cp02323a
Field of Research 030603 Colloid and Surface Chemistry
100708 Nanomaterials
030701 Quantum Chemistry
100703 Nanobiotechnology
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2016, Owner Societies
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