Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model.

Hughes,ZE, Tomásio,SM and Walsh,TR 2014, Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model., Nanoscale, vol. 6, no. 10, pp. 5438-5448, doi: 10.1039/c4nr00468j.

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Title Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model.
Author(s) Hughes,ZEORCID iD for Hughes,ZE orcid.org/0000-0003-2166-9822
Walsh,TRORCID iD for Walsh,TR orcid.org/0000-0002-0233-9484
Journal name Nanoscale
Volume number 6
Issue number 10
Start page 5438
End page 5448
Total pages 11
Publisher Royal Society of Chemistry
Place of publication Cambridge England
Publication date 2014-04-01
ISSN 2040-3372
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Summary To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies.
Language eng
DOI 10.1039/c4nr00468j
Field of Research 030603 Colloid and Surface Chemistry
030704 Statistical Mechanics in Chemistry
100703 Nanobiotechnology
Socio Economic Objective 970110 Expanding Knowledge in Technology
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2014, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30069077

Document type: Journal Article
Collections: Institute for Frontier Materials
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