STRUCTURAL FLEXIBILITY OF CANONICAL 2?-DEOXYRIBONUCLEOTIDES IN DNA-LIKE CONFORMATIONS
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 ? 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.
Key words: structural flexibility, relaxed force constants, vibrational deviations of conformational parameters, 2?-deoxyribonucleotides, DNA.
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© The Ukrainian Biochemical Journal