Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation. Issue 12 (13th August 2018)

• Record Type: Journal Article
• Authors: Wang, Kye Won; Barker, Karolyn; Benner, Steven; Betancourt, Tania; Hall, Carol K.
• Is Part Of: Molecular simulation. Volume 44:Issue 12(2018)
• Page Start: 1004
• Page End: 1015
• Publication Date: 2018-08-13
• Subjects: DNA -- hybridisation -- coarse-grained molecular dynamics -- FRET -- DNA hydrogels; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2018.1469753
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: In this paper, we develop a coarse-grained nucleotide model for the purpose of simulating large-scale aptamer-based hydrogel network formation in future research. In the model, each nucleotide is represented by a single interaction site containing sugar, phosphate and base. Discontinuous molecular dynamics (DMD) simulations are performed to simulate formation and denaturation of oligonucleotide duplexes as a function of temperature. The simulated melting temperatures of oligonucleotide duplexes are calculated in simulations of systems with different sequences, lengths and concentrations of oligonucleotides, and compared to data from the OligoAnalyzer tool. The denaturation of oligonucleotide triplexes containing a hybridised structure of three different oligonucleotides is analysed using both simulations and experiments. The nucleotide model is found to be a good predictor of the oligonucleotide's hybridised state for both duplexes and triplexes. This coarse-grained model has wide ranging applications in the development or optimisation of DNA-based technologies including DNA origami, DNA-enabled hydrogels and DNA-based biosensors.