A recently published coarse-grained DNA model [D. M. Hinckley, G. S. Freeman, J. K. Whitmer, and J. J. de Pablo, J. Chem. Phys. 139, 144903 (2013)] is used to study the hybridization mechanism of DNA oligomers. Forward flux sampling is used to construct ensembles of reactive trajectories from which the effects of sequence, length, and ionic strength are revealed. Heterogeneous sequences are observed to hybridize via the canonical zippering mechanism. In contrast, homogeneous sequences hybridize through a slithering mechanism, while more complex base pair displacement processes are observed for repetitive sequences. In all cases, the formation of non-native base pairs leads to an increase in the observed hybridization rate constants beyond those observed in sequences where only native base pairs are permitted. The scaling of rate constants with length is captured by extending existing hybridization theories to account for the formation of non-native base pairs. Furthermore, that scaling is found to be similar for oligomeric and polymeric systems, suggesting that similar physics is involved.
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21 July 2014
Research Article|
July 15 2014
Coarse-grained modeling of DNA oligomer hybridization: Length, sequence, and salt effects
Daniel M. Hinckley;
Daniel M. Hinckley
1Department of Chemical and Biological Engineering,
University of Wisconsin–Madison
, Madison, Wisconsin 53706, USA
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Joshua P. Lequieu;
Joshua P. Lequieu
2Institute for Molecular Engineering,
University of Chicago
, Chicago, Illinois 60637, USA
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Juan J. de Pablo
Juan J. de Pablo
a)
2Institute for Molecular Engineering,
University of Chicago
, Chicago, Illinois 60637, USA
3Materials Science Division,
Argonne National Laboratory
, Argonne, Illinois 60439, USA
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a)
Author to whom correspondence should be addressed. Electronic mail: depablo@uchicago.edu
J. Chem. Phys. 141, 035102 (2014)
Article history
Received:
January 30 2014
Accepted:
June 17 2014
Citation
Daniel M. Hinckley, Joshua P. Lequieu, Juan J. de Pablo; Coarse-grained modeling of DNA oligomer hybridization: Length, sequence, and salt effects. J. Chem. Phys. 21 July 2014; 141 (3): 035102. https://doi.org/10.1063/1.4886336
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