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dc.contributor.authorHughes, Zak E.*
dc.contributor.authorGang, W.*
dc.contributor.authorDrew, K.L.M.*
dc.contributor.authorCiacchi, L.C.*
dc.contributor.authorWalsh, T.R.*
dc.date.accessioned2018-05-04T14:39:17Z
dc.date.available2018-05-04T14:39:17Z
dc.date.issued2017-09-08
dc.identifier.citationHughes ZE, Gang W, Drew KLM et al (2017) Adsorption of DNA Fragments at Aqueous Graphite and Au(111) via Integration of Experiment and Simulation. Langmuir. 33(39): 10193-10204.en_US
dc.identifier.urihttp://hdl.handle.net/10454/15780
dc.descriptionYesen_US
dc.description.abstractWe combine single molecule force spectroscopy measurements with all-atom metadynamics simulations to investigate the cross-materials binding strength trends of DNA fragments adsorbed at the aqueous graphite C(0001) and Au(111) interfaces. Our simulations predict this adsorption at the level of the nucleobase, nucleoside, and nucleotide. We find that despite challenges in making clear, careful connections between the experimental and simulation data, reasonable consistency between the binding trends between the two approaches and two substrates was evident. On C(0001), our simulations predict a binding trend of dG > dA ≈ dT > dC, which broadly aligns with the experimental trend. On Au(111), the simulation-based binding strength trends reveal stronger adsorption for the purines relative to the pyrimadines, with dG ≈ dA > dT ≈ dC. Moreover, our simulations provide structural insights into the origins of the similarities and differences in adsorption of the nucleic acid fragments at the two interfaces. In particular, our simulation data offer an explanation for the differences observed in the relative binding trend between adenosine and guanine on the two substrates.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1021/acs.langmuir.7b02480en_US
dc.rights(c) 2017 ACS. This is an Open Access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes.en_US
dc.subjectDNAen_US
dc.subjectSingle molecule force spectroscopyen_US
dc.subjectGrapheneen_US
dc.subjectGolden_US
dc.titleAdsorption of DNA Fragments at Aqueous Graphite and Au(111) via Integration of Experiment and Simulationen_US
dc.status.refereedYesen_US
dc.typeArticleen_US
dc.type.versionPublished versionen_US
refterms.dateFOA2018-07-28T03:54:21Z


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