We introduce a sequence-dependent parametrization for a coarse-grained DNA model [T. E. Ouldridge, A. A. Louis, and J. P. K. Doye, J. Chem. Phys. 134, 085101 (2011)] https://doi.org/10.1063/1.3552946 originally designed to reproduce the properties of DNA molecules with average sequences. The new parametrization introduces sequence-dependent stacking and base-pairing interaction strengths chosen to reproduce the melting temperatures of short duplexes. By developing a histogram reweighting technique, we are able to fit our parameters to the melting temperatures of thousands of sequences. To demonstrate the flexibility of the model, we study the effects of sequence on: (a) the heterogeneous stacking transition of single strands, (b) the tendency of a duplex to fray at its melting point, (c) the effects of stacking strength in the loop on the melting temperature of hairpins, (d) the force-extension properties of single strands, and (e) the structure of a kissing-loop complex. Where possible, we compare our results with experimental data and find a good agreement. A simulation code called oxDNA, implementing our model, is available as a free software.
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7 October 2012
Research Article|
October 01 2012
Sequence-dependent thermodynamics of a coarse-grained DNA model
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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Lorenzo Rovigatti;
Lorenzo Rovigatti
3Dipartimento di Fisica,
Sapienza–Università di Roma
, Piazzale A. Moro 5, 00185 Roma, Italy
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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. 137, 135101 (2012)
Article history
Received:
July 15 2012
Accepted:
August 28 2012
Citation
Petr Šulc, Flavio Romano, Thomas E. Ouldridge, Lorenzo Rovigatti, Jonathan P. K. Doye, Ard A. Louis; Sequence-dependent thermodynamics of a coarse-grained DNA model. J. Chem. Phys. 7 October 2012; 137 (13): 135101. https://doi.org/10.1063/1.4754132
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