Ukr.Biochem.J. 2011; Volume 83, Issue 5, Sep-Oct, pp. 48-58

Structural flexibility of canonical 2′-deoxyribonucleotides in DNA-like conformations

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

1Taras Shevchenko Kyiv National University, Ukraine;
2Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv;

Quantitative characteristics of structural flexibility of the DNA elementary monomer units – 5′-deoxycytidylic, 5′-thymidylic, 5′-deoxyadenylic and 5′-deoxyguanylic acid molecules – have been calculated with original methods. Root-mean-square deviations from equilibrium for all conformational parameters, caused by nuclei thermal or quantum zero-point vibrations, have been found to lie within 4°÷25° at 0 K and 7°÷50° at 298 K and corresponding relaxed force constants – within 1÷35 kcal/mol·rad-2. Their values have been found to be sensitive to the molecule’s conformation. It has been proven, that the torsion angle γ is the most rigid one whereas relaxed force constants for all other conformational variables are lower and comparable to each other. The data obtained could serve for development of structural-dynamical models of the DNA.

Keywords: , , , ,

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