Journal archive > 2011 > N 1 January-February

CONFORMATIONAL VARIETY AND PHYSICAL PROPERTIES OF THE 1,2-DIDEOXYRIBOFURANOSE-5-PHOSPHATE,
THE MODEL DNA MONOMER STRUCTURAL UNIT

T. Yu. Nikolaienko1, L. A. Bulavin1, D. M. Hovorun1,2, O. O. Missura1

1Taras Shevchenko Kyiv National University, Ukraine;
2Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv;
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The results of exhaustive quantum-mechani­cal conformational analysis of 1,2-dideoxyribofuranose-5-phosphate molecule, the model DNA backbone structural unit, are presented. As many as 282 conformations with the relative Gibbs energies from 0 to 8.9 kcal/mole have been obtained at the MP2/cc-pVTZ // DFT B3LYP/cc-pVTZ theory level. Among them seven structures are similar to those of the DNA backbone in its AI, BI and ZII forms, while the B-DNA-like conformation has the lowest Gibbs energy (?= 3.3 kcal/mole). It is shown that the relaxed force constants values­ for conformational parameters of all DNA-like conformations satisfy inequality K? > K?? > K? > K?.

Key words: 1,2-dideoxyribofuranose-5-phosphate, DNA, AP-sites, conformational analysis.

The original article in Ukrainian is available for download in PDF format.

 

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