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dc.contributor.authorHughes, Zak E.
dc.contributor.authorWalsh, T.R.
dc.date.accessioned2018-05-01T11:13:24Z
dc.date.available2018-05-01T11:13:24Z
dc.date.issued2017-11-24
dc.identifier.citationHughes ZE and Walsh TR (2017) Structural Disruption of an Adenosine-Binding DNA Aptamer on Graphene: Implications for Aptasensor Design. ACS Sensors. 2(11): 1602-1611.en_US
dc.identifier.urihttp://hdl.handle.net/10454/15727
dc.descriptionYesen_US
dc.description.abstractWe report on the predicted structural disruption of an adenosine-binding DNA aptamer adsorbed via noncovalent interactions on aqueous graphene. The use of surface-adsorbed biorecognition elements on device substrates is needed for integration in nanofluidic sensing platforms. Upon analyte binding, the conformational change in the adsorbed aptamer may perturb the surface properties, which is essential for the signal generation mechanism in the sensor. However, at present, these graphene-adsorbed aptamer structure(s) are unknown, and are challenging to experimentally elucidate. Here we use molecular dynamics simulations to investigate the structure and analyte-binding properties of this aptamer, in the presence and absence of adenosine, both free in solution and adsorbed at the aqueous graphene interface. We predict this aptamer to support a variety of stable binding modes, with direct base−graphene contact arising from regions located in the terminal bases, the centrally located binding pockets, and the distal loop region. Considerable retention of the in-solution aptamer structure in the adsorbed state indicates that strong intra-aptamer interactions compete with the graphene−aptamer interactions. However, in some adsorbed configurations the analyte adenosines detach from the binding pockets, facilitated by strong adenosine−graphene interactions.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1021/acssensors.7b00435en_US
dc.rights(c) 2017 American Chemical Society. This is an Open Access article distributed under the ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and distribution of the article or any adaptations for non-commercial purposes.en_US
dc.subjectDNA aptamersen_US
dc.subjectMolecular dynamicsen_US
dc.subjectGrapheneen_US
dc.subjectBio-nanotechnologyen_US
dc.titleStructural Disruption of an Adenosine-Binding DNA Aptamer on Graphene: Implications for Aptasensor Designen_US
dc.status.refereedYesen_US
dc.date.Accepted2017-10-24
dc.date.application2017-10-24
dc.typeArticleen_US
dc.type.versionPublished versionen_US
refterms.dateFOA2018-07-28T03:54:11Z


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