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Twist-dependent stacking energy of base-pair steps in B-DNA geometry: A density functional theory approach
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
2008 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 108, no 6, 1173-1180 p.Article in journal (Refereed) Published
Abstract [en]

Stacking energy of all the 10 unique DNA base-pair steps (bp step) are calculated using density functional theory within the ultrasoft pseudopotential plane wave method and local density approximation for the exchange-correlation functional. We have studied the dependence of stacking energy on twist angle, an aspect found difficult to explain using classical theory. We have found that the twist angle for different bp steps at stacking energy minimum matches extremely well with the values of average twist obtained from B-DNA crystal structure data. This indicates that the use of a proper quantum chemical method to calculate the pi-pi electronic interactions may explain stacking energy without incorporating hydrophobic interaction through solvent or effect of backbone through pseudobond. From the twist angle-dependent stacking energy profile, we have also generated the probability distributions of twist for all the bp steps and calculated the variance of the distribution. Our calculated variances show similar trend to that of the experimental data for which sufficient numbers of data are available. The TA, AT, and CG doublets show large variances among the 10 possible bp steps, indicating their maximum flexibility. This might be the case of unusual deformation observed at the TATA-box while binding to TBP protein.

Place, publisher, year, edition, pages
2008. Vol. 108, no 6, 1173-1180 p.
Keyword [en]
base pair, DFT calculation, base sequence effect, DNA flexibility, stacking energy
National Category
Theoretical Chemistry
URN: urn:nbn:se:uu:diva-146986DOI: 10.1002/qua.21579ISI: 000254185900019OAI: oai:DiVA.org:uu-146986DiVA: diva2:399537
Available from: 2011-02-22 Created: 2011-02-22 Last updated: 2012-03-28Bibliographically approved

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Sanyal, Biplab
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