Zhurakivsky Roman Olexandrovich . Conformational properties of elementary structural units of nucleic acids: the nonempirical quantum-mechanical study

This work aims to quantum mechanical conformational analysis of model sugar residues of 2'-deoxyribonucleosides and ribonucleosides, canonical deoxyribonucleosides (2'-deoxythymidine, 2'-deoxycytidine, 2'-deoxyadenosine and 2'-deoxyguanosine), 2'-deoxyuridine minor deoxyribonucleoside and canonical ribonucleosides (uridine, cytidine, adenosine and guanosine). The full conformational familes of these molecules are firstly obtained. The geometrical, energetic and vibrational features of the conformers are determined. Intramolecular interactions are identified and characterized. The simulation of the IR absorption spectra of 2'-deoxyuridine, 2'-deoxythymidine and uridine was performed with taking into account the contributions of all conformers and with comparison to the experimental spectra presented in the literature.