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Molecular Dynamics Simulations of DNA Adsorption on Graphene Oxide and Reduced Graphene Oxide-PEG-NH2 in the Presence of Mg2+ and Cl ions

Faculty of Medical Engineering, University Politehnica of Bucharest, Gh Polizu 1-7, 011061 Bucharest, Romania
Computer Science Department and Engineering, Faculty of Automatic Control and Computers, University Politehnica of Bucharest, 060042 Bucharest, Romania
Laboratory of Cellular Therapies, Department of Medical and Surgical Sciences for Children & Adults, University Hospital of Modena and Reggio Emilia, 41121 Modena, Italy
Author to whom correspondence should be addressed.
Coatings 2020, 10(3), 289;
Received: 6 February 2020 / Revised: 8 March 2020 / Accepted: 13 March 2020 / Published: 20 March 2020
(This article belongs to the Special Issue Advances in Polymer/Graphene Composite for Bio-Applications)
Graphene and its functionalised derivatives are transforming the development of biosensors that are capable of detecting nucleic acid hybridization. Using a Molecular Dynamics (MD) approach, we explored single-stranded or double-stranded deoxyribose nucleic acid (ssDNA or dsDNA) adsorption on two graphenic species: graphene oxide (GO) and reduced graphene oxide functionalized with aminated polyethylene glycol (rGO-PEG-NH2). Innovatively, we included chloride (Cl) and magnesium (Mg2+) ions that influenced both the ssDNA and dsDNA adsorption on GO and rGO-PEG-NH2 surfaces. Unlike Cl, divalent Mg2+ ions formed bridges between the GO surface and DNA molecules, promoting adsorption through electrostatic interactions. For rGO-PEG-NH2, the Mg2+ ions were repulsed from the graphenic surface. The subsequent ssDNA adsorption, mainly influenced by electrostatic forces and hydrogen bonds, could be supported by π–π stacking interactions that were absent in the case of dsDNA. We provide a novel insight for guiding biosensor development. View Full-Text
Keywords: biosensors; DNA; graphene; ion; molecular dynamics biosensors; DNA; graphene; ion; molecular dynamics
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Muraru, S.; Samoila, C.G.G.; Slusanschi, E.I.; Burns, J.S.; Ionita, M. Molecular Dynamics Simulations of DNA Adsorption on Graphene Oxide and Reduced Graphene Oxide-PEG-NH2 in the Presence of Mg2+ and Cl ions. Coatings 2020, 10, 289.

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