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Front Chem. 2018 Nov 27;6:532. doi: 10.3389/fchem.2018.00532. eCollection 2018.

Unexpected Routes of the Mutagenic Tautomerization of the T Nucleobase in the Classical A·T DNA Base Pairs: A QM/QTAIM Comprehensive View.

Frontiers in chemistry

Ol'ha O Brovarets', Kostiantyn S Tsiupa, Andrii Dinets, Dmytro M Hovorun

Affiliations

  1. Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv, Ukraine.
  2. Department of Pharmacology, Bogomolets National Medical University, Kyiv, Ukraine.
  3. Department of Surgery #4, Bogomolets National Medical University, Kyiv, Ukraine.
  4. Department of Pathophysiology, Bogomolets National Medical University, Kyiv, Ukraine.

PMID: 30538979 PMCID: PMC6277528 DOI: 10.3389/fchem.2018.00532

Abstract

In this paper using quantum-mechanical (QM) calculations in combination with Bader's quantum theory of "Atoms in Molecules" (QTAIM) in the continuum with ε = 1, we have theoretically demonstrated for the first time that revealed recently highly-energetic conformers of the classical A·T DNA base pairs - Watson-Crick [A·T(w

Keywords: Hoogsteen and reverse Hoogsteen; Watson-Crick; classical A·T DNA base pairs; mutagenic tautomerisation; proton transfer; reverse Watson-Crick; transition state; wobble structure

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