AVS 62nd International Symposium & Exhibition
    Biomaterial Interfaces Tuesday Sessions
       Session BI-TuP

Paper BI-TuP14
Flash Networking Poster: Exploration of Conformational Changes of Nucleic Acids as a Function of Interactions with Histone-mimic Nanoparticles using All-atom Simulations

Tuesday, October 20, 2015, 6:30 pm, Room Hall 3

Session: Biomaterial Interfaces Poster Session
Presenter: Yaroslava Yingling, North Carolina State University
Authors: Y.G. Yingling, North Carolina State University
J.A. Nash, North Carolina State University
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Nucleic acid based nanotechnology and gene therapy approaches depend on the compaction, or packaging, of the nucleic acids DNA and RNA. Though there has been much experimental work on the interactions of DNA with proteins, the atomic details of DNA- nanoparticle binding remain to be comprehensively elucidated. Even less is known about the binding of double stranded RNA with cationic molecules. Here, we report the results of a comprehensive large scale all-atom molecular dynamics simulation investigation of the binding ligand-functionalized gold nanoparticles (NPs) binding to the nucleic acids double stranded DNA and RNA as a function of NP charge and solution salt concentration. Our simulations show that low charge NPs bind to DNA and cause little distortion of the DNA helix, however, nanoparticles with charges of +30 or higher cause DNA to bend and wrap in a way similar to nucleosome. Moreover, shape of the NP ligand corona plays an essential role in quality of DNA wrapping. The nanoparticles cause different behavior with short segments of RNA in that they are not able to induce bending for even the most highly charged nanoparticles in 0.1M NaCl. To compact RNA, a combination of highly charged nanoparticles with low salt concentration is required. Results from this paper can be used for future design of efficient NP vectors for gene delivery and other biomimetic materials.