CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling of structure and spectra of DNA uracil bases in condensed state
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Read | Erman Yevgeniy A., Shagautdinova Ilmira T., Testova Diana M., Ravcheeva Natalya A., Likhter Anatoliy M. Modeling of structure and spectra of DNA uracil bases in condensed state // Caspian journal : management and high technologies. — 2013. — №2. — pp. 73-80. |
Erman Yevgeniy A. - Ph.D. (Engineering), Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Shagautdinova Ilmira T. - undergraduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Testova Diana M. - post-graduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, dianet_88@mail.ru
Ravcheeva Natalya A. - undergraduate student, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
Likhter Anatoliy M. - D.Sc. (Engineering), Assistant Professor, Astrakhan State University, 20a Tatischev St., Astrakhan, 414056, Russian Federation, kof1@aspu.ru
In this article on the basis of model calculations of the quantum adiabatic potential parameters gidroksiuraсil monomers and dimers was built structural-dynamic model compounds. Character of conduct bands, interpreted as fluctuations frgmentov OH and NH, which can be carried out their spectral identification was detected. Calculations made in anharmonic approximation theory molecular vibrations, and the choice of the basis is fundamentally irrelevant. Band shift does not exceed ~ 20 cm-1, and the qualitative nature of the band intensity remains. As follows from the analysis presented in the paper the results of model calculations, a reliable indicator of the spectral identification of monohydrоksiuraсil monomers are strong in intensity in the IR spectra bands in the low-frequency range of the spectrum, interpreted as non-planar deformation oscillations bonds NH (?NH) and OH (?OH), whereas monomers digidroksiuratsila conformers can be identified by the presence of a doublet in the low-frequency range of the spectrum, interpreted as torsional vibrations of hydroxyl moiety. The results of model calculations of the monomers and gidroksiuraсil dimers, and compared with available experimental data on the vibrational spectra of compounds gives rise to attract the density functional theory to obtain reliable estimates of predictive parameters of the adiabatic potential uraсil and cytosine bases of DNA and identification-tion to identify the spectral characteristics of various representatives of the class of compounds.
Key words: structural dynamic models,condensed state,vibrational spectra,adiabatic potential,anharmonic