Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/7415
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dc.contributor.authorMohammad, Hashem-
dc.contributor.authorDemir, Buşra-
dc.contributor.authorAkın, Çağlanaz-
dc.contributor.authorLuan, Binquan-
dc.contributor.authorHihath, Joshua-
dc.contributor.authorÖren, Ersin Emre-
dc.contributor.authorAnantram, M. P.-
dc.date.accessioned2021-09-11T15:56:54Z-
dc.date.available2021-09-11T15:56:54Z-
dc.date.issued2021en_US
dc.identifier.issn2055-6756-
dc.identifier.issn2055-6764-
dc.identifier.urihttps://doi.org/10.1039/d1nh00211b-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/7415-
dc.description.abstractIntercalating ds-DNA/RNA with small molecules can play an essential role in controlling the electron transmission probability for molecular electronics applications such as biosensors, single-molecule transistors, and data storage. However, its applications are limited due to a lack of understanding of the nature of intercalation and electron transport mechanisms. We addressed this long-standing problem by studying the effect of intercalation on both the molecular structure and charge transport along the nucleic acids using molecular dynamics simulations and first-principles calculations coupled with the Green's function method, respectively. The study on anthraquinone and anthraquinone-neomycin conjugate intercalation into short nucleic acids reveals some universal features: (1) the intercalation affects the transmission by two mechanisms: (a) inducing energy levels within the bandgap and (b) shifting the location of the Fermi energy with respect to the molecular orbitals of the nucleic acid, (2) the effect of intercalation was found to be dependent on the redox state of the intercalator: while oxidized anthraquinone decreases, reduced anthraquinone increases the conductance, and (3) the sequence of the intercalated nucleic acid further affects the transmission: lowering the AT-region length was found to enhance the electronic coupling of the intercalator with GC bases, hence yielding an increase of more than four times in conductance. We anticipate our study to inspire designing intercalator-nucleic acid complexes for potential use in molecular electronics via creating a multi-level gating effect.en_US
dc.description.sponsorshipNSF ECCSNational Science Foundation (NSF) [1807391, 1807555]; SRC [2836l]; Kuwait University fellowshipen_US
dc.description.sponsorshipWe acknowledge NSF ECCS Grant Number 1807391 and 1807555 and SRC grant number 2836l. H Mohammad further acknowledges a Kuwait University fellowship. We acknowledge using the Hyak supercomputer system at the University of Washington and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofNanoscale Horizonsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[No Keywords]en_US
dc.titleRole of Intercalation in the Electrical Properties of Nucleic Acids for Use in Molecular Electronicsen_US
dc.typeArticleen_US
dc.departmentFaculties, Faculty of Engineering, Department of Biomedical Engineeringen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Biyomedikal Mühendisliği Bölümütr_TR
dc.authorid0000-0002-3911-2291-
dc.authorid0000-0001-5902-083X-
dc.identifier.wosWOS:000668309900001en_US
dc.identifier.scopus2-s2.0-85111410050en_US
dc.institutionauthorÖren, Ersin Emre-
dc.identifier.pmid34190284en_US
dc.identifier.doi10.1039/d1nh00211b-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
crisitem.author.dept02.2. Department of Biomedical Engineering-
Appears in Collections:Biyomedikal Mühendisliği Bölümü / Department of Biomedical Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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