Quantum-chemical analysis of all possible m1Thy · m9Ade pairs of DNA bases

1Plodnik, DP, 2Voiteshenko, IS, 3Hovorun, DM
1Institute of Molecular Biology and Genetics of the NAS of Ukraine, Kyiv
2Institute of High Technologies, Taras Shevchenko National University of Kyiv
3Institute of High Technology, Taras Shevchenko National University of Kyiv; Institute of Molecular Biology and Genetics of the NAS of Ukraine, Kyiv
Dopov. Nac. akad. nauk Ukr. 2014, 7:158-164
https://doi.org/10.15407/dopovidi2014.07.158
Section: Biophysics
Language: Ukrainian
Abstract: 

The complete family of hydrogen-bound base pairs of DNA m1Thy · m9Ade methylated by glycosidic linkages is obtained by quantum-chemical methods on MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) levels of theory for the first time. The total number is 32 different structures. It is first found that the Hoogsten pair corresponds to the global minimum of the Gibbs free energy, near which three couples (reverse Hoogsten, Watson–Crick, and reverse Watson–Crick ones) in the energy interval 0–1.20 kcal/mol are located. Their combined occupancy under normal conditions is 99.9%.

Keywords: m1Thy · m9Ade pairs of DNA bases, quantum-chemical analysis