title: Wobble↔Watson-Crick tautomeric transitions in the homo-purine DNA mismatches: a key to the intimate mechanisms of the spontaneous transversions.
abstract: The intrinsic capability of the homo-purine DNA base mispairs to perform wobble↔Watson-Crick/Topal-Fresco tautomeric transitions via the sequential intrapair double proton transfer was discovered for the first time using QM (MP2/DFT) and QTAIM methodologies that are crucial for understanding the microstructural mechanisms of the spontaneous transversions.
authors.affiliation: a Department of Molecular and Quantum Biophysics , Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine , 150 Akademika Zabolotnoho Str., 03680 Kyiv , Ukraine.|b Department of Molecular Biotechnology and Bioinformatics , Institute of High Technologies, Taras Shevchenko National University of Kyiv , 2-h Akademika Hlushkova Ave., 03022 Kyiv , Ukraine.
authors.forename: Ol'ha O
authors.initials: OO
authors.lastname: Brovarets'
authors.affiliation: a Department of Molecular and Quantum Biophysics , Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine , 150 Akademika Zabolotnoho Str., 03680 Kyiv , Ukraine.|b Department of Molecular Biotechnology and Bioinformatics , Institute of High Technologies, Taras Shevchenko National University of Kyiv , 2-h Akademika Hlushkova Ave., 03022 Kyiv , Ukraine.
authors.forename: Dmytro M
authors.initials: DM
authors.lastname: Hovorun
mesh_terms: D020137:Base Pair Mismatch; D020029:Base Pairing; D004247:DNA / Q000737:chemistry / Q000235:genetics; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D009690:Nucleic Acid Conformation; D017354:Point Mutation; D011522:Protons; D011687:Purines / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry
chemical_list: D011522:Protons; D011687:Purines; D004247:DNA; D013941:Thymine
keywords: DNA biosynthesis; MP2 and B3LYP; QTAIM; Watson–Crick-like mispair; homo-purine mismatch; incorporation error; spontaneous transversion; tautomeric transition