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- Title
Замкнута множина Н-зв'язаних гетероасоцiатiв m¹Cyt.m¹Thy: квантово-механiчне дослiдження
- Authors
Glushenkov, A. M.; Hovorun, D. M.
- Abstract
For the first time on the quantum-mechanical theory level MP2/6-311++G(2df,pd)//B3LYP/6-311 + +G(d,p) in vacuo was shown that complete family of m¹Cyt.m¹Thy base pairs, which are stabilized by specific intermolecular contacts, counts 51 structure in diapason of relative Gibbs energies 0÷45.86 kcal/mol under normal conditions. Global energy minimum corresponds to T-structure associate which is stabilized by two intermolecular H-bonds N4H...O4, C1H...O2 and two van-der-Waals contacts C4...N3, N1...O2. It's shown that short Watson-Crick base pair of m1Cyt.m¹Thy which is responsive for creation of transversion has relative Gibbs energy of 0.82 kcal/mol. Performed exhaustive analysys of basic physico-chemical properties of intermolecular, especially weak CH...O/N, H-bonds.
- Publication
Ukrainica Bioorganica Acta, 2014, Vol 12, Issue 1, p3
- ISSN
1814-9758
- Publication type
Article