We present a new, nucleotide-level model for RNA, oxRNA, based on the coarse-graining methodology recently developed for the oxDNA model of DNA. The model is designed to reproduce structural, mechanical, and thermodynamic properties of RNA, and the coarse-graining level aims to retain the relevant physics for RNA hybridization and the structure of single- and double-stranded RNA. In order to explore its strengths and weaknesses, we test the model in a range of nanotechnological and biological settings. Applications explored include the folding thermodynamics of a pseudoknot, the formation of a kissing loop complex, the structure of a hexagonal RNA nanoring, and the unzipping of a hairpin motif. We argue that the model can be used for efficient simulations of the structure of systems with thousands of base pairs, and for the assembly of systems of up to hundreds of base pairs. The source code implementing the model is released for public use.
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21 June 2014
Research Article|
June 16 2014
A nucleotide-level coarse-grained model of RNA
Petr Šulc;
Petr Šulc
1Rudolf Peierls Centre for Theoretical Physics,
University of Oxford
, 1 Keble Road, Oxford OX1 3NP, United Kingdom
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Flavio Romano;
Flavio Romano
2Physical and Theoretical Chemistry Laboratory, Department of Chemistry,
University of Oxford
, South Parks Road, Oxford OX1 3QZ, United Kingdom
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Thomas E. Ouldridge;
Thomas E. Ouldridge
1Rudolf Peierls Centre for Theoretical Physics,
University of Oxford
, 1 Keble Road, Oxford OX1 3NP, United Kingdom
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Jonathan P. K. Doye;
Jonathan P. K. Doye
2Physical and Theoretical Chemistry Laboratory, Department of Chemistry,
University of Oxford
, South Parks Road, Oxford OX1 3QZ, United Kingdom
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Ard A. Louis
Ard A. Louis
1Rudolf Peierls Centre for Theoretical Physics,
University of Oxford
, 1 Keble Road, Oxford OX1 3NP, United Kingdom
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J. Chem. Phys. 140, 235102 (2014)
Article history
Received:
March 18 2014
Accepted:
May 12 2014
Citation
Petr Šulc, Flavio Romano, Thomas E. Ouldridge, Jonathan P. K. Doye, Ard A. Louis; A nucleotide-level coarse-grained model of RNA. J. Chem. Phys. 21 June 2014; 140 (23): 235102. https://doi.org/10.1063/1.4881424
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