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

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 pair...

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Principais autores:	Ol'ha O. Brovarets', Kostiantyn S. Tsiupa, Andrii Dinets, Dmytro M. Hovorun
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Frontiers Media S.A. 2018-11-01
Colecção:	Frontiers in Chemistry
Assuntos:	mutagenic tautomerisation transition state proton transfer Watson-Crick reverse Watson-Crick Hoogsteen and reverse Hoogsteen
Acesso em linha:	https://www.frontiersin.org/article/10.3389/fchem.2018.00532/full
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