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

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_WC)], reverse Watson-Crick [A·T(w_rWC)], Hoogsteen [A·T(w_H)] and reverse Hoogsteen [A·T(w_rH)] - act as intermediates of the intrapair mutagenic tautomerization of the T nucleobase owing to the novel tautomerisation pathways: A·T(w_WC)↔A·T^*(w^⊥ _WC); A·T(w_rWC)↔A· TO2* (w^⊥ _rWC); A·T(w_H)↔A·T^*(w^⊥ _H); A·T(w_rH

SUBMITTER: Brovarets' OO 

PROVIDER: S-EPMC6277528 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature