DNA, mesoscopic length, coarse grain model
Understanding the behavior of DNA at the molecular level is of considerable fundamental and engineering importance. While adequate representations of DNA exist at the atomic and continuum level, there is a relative lack of models capable of describing the behavior of DNA at mesoscopic length scales. We present a mesoscale model of DNA that reduces the complexity of a nucleotide to three interactions sites, one each for the phosphate, sugar, and base, thereby rendering the investigation of DNA up to a few microns in length computationally tractable. The charges on these sites are considered explicitly. The model is parametrized using thermal denaturation experimental data at a fixed salt concentration. The validity of the model is established by its ability to predict several aspects of DNA behavior, including salt-dependent melting, bubble formation and rehybridization, and the mechanical properties of the molecule as a function of salt concentration.
Original Publication Citation
Knotts, Thomas A., Iv, Nitin Rathore, David C. Schwartz, and Juan J. de Pablo."A coarse grain model for DNA." The Journal of Chemical Physics 126 (27).
BYU ScholarsArchive Citation
Knotts, Thomas A.; Rathore, Nitin; Schwartz, David C.; and de Pablo, Juan J., "A coarse grain model for DNA" (2007). Faculty Publications. 270.
Ira A. Fulton College of Engineering and Technology
© 2007 American Institue of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://link.aip.org/link/?JCPSA6/126/084901/1
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