QUANTUM-CHEMICAL INVESTIGATION OF THE ELEMENTARY MOLECULAR
MECHANISMS OF PYRIMIDINE-PURINE TRANSVERSIONS
Institute of High Technologies, Taras Shevchenko Kyiv National University, Ukraine;
Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv;
Purine-purine mispairs of DNA (thus involving template base in anti-conformation along the glycosidic bond and base of the incoming nucleotide – in syn-conformation) leading to pyrimidine-purine “transversions”-type point mutations were revealed and characterized at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory in vacuum approach adequately modeling hydrophobic environment of the active centre of high-fidelity replicative DNA-polymerases.
Key words: replicational and incorporational errors, transversions, anti- and syn-conformations, DNA base tautomers, mispairs of DNA bases, intermolecular hydrogen bonds, electron density topology, DFT, MP2.
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