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. Attached Files Name Description MIMEType Size Downloads Title Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model. Author(s) Hughes,ZE orcid.org/0000-0003-2166-9822 Tomásio,SM 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 Technology Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics DISTRIBUTED MULTIPOLE ANALYSIS DESIGNED SURFACTANT PEPTIDES WALL CARBON NANOTUBES WATER-ADSORPTION FORCE-FIELD BIOMEDICAL APPLICATIONS ELECTRONIC-PROPERTIES MOLECULAR SIMULATION GRAPHENE SHEETS METAL-SURFACES 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 GTP Research Related Links Link Description Connect to published version Go to link with your DU access privileges   Author URL Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Fri, 16 Jan 2015, 13:52:16 EST Fri, 16 Jan 2015, 13:52:56 EST Sat, 17 Jan 2015, 04:00:56 EST Sat, 24 Jan 2015, 05:05:58 EST Tue, 03 Feb 2015, 10:29:35 EST Tue, 03 Feb 2015, 10:42:26 EST Tue, 03 Feb 2015, 10:46:55 EST Tue, 03 Feb 2015, 10:51:44 EST Filtered Full Citation counts:   Cited 43 times in TR Web of Science Cited 47 times in Scopus Search Google Scholar Access Statistics: 601 Abstract Views, 2 File Downloads  -  Detailed Statistics Created: Fri, 16 Jan 2015, 13:52:56 EST

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