Show simple item record

dc.contributor.authorHughes, Zak E.*
dc.contributor.authorTomasio, S.M.*
dc.contributor.authorWalsh, T.R.*
dc.date.accessioned2019-03-13T08:59:07Z
dc.date.accessioned2019-04-04T14:40:07Z
dc.date.available2019-03-13T08:59:07Z
dc.date.available2019-04-04T14:40:07Z
dc.date.issued2014-05
dc.identifier.citationHughes ZE, Tomasio SM and Walsh TR (2014) Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model. Nanoscale. 6(10): 5438-5448.en_US
dc.identifier.urihttp://hdl.handle.net/10454/16950
dc.descriptionNoen_US
dc.description.abstractTo 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.en_US
dc.description.sponsorshipVeskien_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1039/C4NR00468Jen_US
dc.subjectGraphitic nanostructuresen_US
dc.subjectBiomoleculesen_US
dc.subjectMolecular simulationen_US
dc.subjectBiointerfacesen_US
dc.titleEfficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable modelen_US
dc.status.refereedYesen_US
dc.date.Accepted2014-03-26
dc.date.application2014-04-01
dc.typeArticleen_US
dc.type.versionNo full-text in the repositoryen_US
dc.date.updated2019-03-13T08:59:08Z


This item appears in the following Collection(s)

Show simple item record