Dynamic Cooperation of Hydrogen Binding and π Stacking in ssDNA Adsorption on Graphene Oxide. Issue 53 (23rd August 2017)

• Record Type: Journal Article
• Authors: Xu, Zhen; Lei, Xiaoling; Tu, Yusong; Tan, Zhi‐Jie; Song, Bo; Fang, Haiping
• Is Part Of: Chemistry. Volume 23:Issue 53(2017)
• Page Start: 13100
• Page End: 13104
• Publication Date: 2017-08-23
• Subjects: graphene oxide -- hydrogen bonds -- molecular simulation -- ssDNA -- π–π stacking interaction; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201701733
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: Functional nanoscale structures consisting of a DNA molecule coupled to graphene or graphene oxide (GO) have great potential for applications in biosensors, biomedicine, nanotechnology, and materials science. Extensive studies using the most sophisticated experimental techniques and theoretical methods have still not clarified the dynamic process of single‐stranded DNA (ssDNA) adsorbed on GO surfaces. Based on a molecular dynamics simulation, this work shows that an ssDNA segment could be stably adsorbed on a GO surface through hydrogen bonding and π–π stacking interactions, with preferential binding to the oxidized rather than to the unoxidized region of the GO surface. The adsorption process shows a dynamic cooperation adsorption behavior; the ssDNA segment first captures the oxidized groups of the GO surface by hydrogen bonding interaction, and then the configuration relaxes to maximize the π–π stacking interactions between the aromatic rings of the nucleobases and those of the GO surface. We attributed this behavior to the faster forming hydrogen bonding interaction compared to π–π stacking; the π–π stacking interaction needs more relaxation time to regulate the configuration of the ssDNA segment to fit the aromatic rings on the GO surface. Abstract : DNA on graphene : With dynamic cooperation of hydrogen bonding and π stacking, we find that single‐stranded DNA (ssDNA) is stepwise adsorbed on graphene oxide (GO) using molecular dynamics simulations; the ssDNA segment first captures the oxidized groups of the GO surface by forming hydrogen bonds, then it forms π–π stacking interactions between the aromatic rings of the nucleobases and the GO surface. We attribute this behavior to the faster forming hydrogen bonding interaction compared to π–π stacking.