| Literature DB >> 24650179 |
Ol'ha O Brovarets'1, Roman O Zhurakivsky, Dmytro M Hovorun.
Abstract
We have shown for the first time, connecting QM methods with QTAIM analysis and using the methodology of the sweeps of the energetical, electron-topological and geometrical parameters, that the tautomerisation of the wobble guanine·thymine (wG·T) DNA base mispair into the wG(*)·T(*) base mispair induced by the double proton transfer (DPT), which undergoes a concerted asynchronous pathway, is not mutagenic. The wG·T → wG(*)·T(*) DPT tautomerisation does not result in the transition of the G base into its mutagenic tautomeric form G(*) able to mispair with the T base within the Watson-Crick base pairing scheme. This observation is explained by the so-called quantum protection of the wG·T DNA base mispair from its mutagenic tautomerisation - the dynamical non-stability of the tautomerised wG(*)·T(*) base mispair and significantly negative value of the Gibbs free energy of activation for the reverse reaction of the wG·T → wG(*)·T(*) DPT tautomerisation.Entities:
Keywords: B3LYP and MP2 levels of QM theory; QTAIM analysis; cooperativity of the H-bonds; mutagenic tautomer of the guanine; sweeps of the energetical,electron-topological, geometrical, polar and NBO parameters along the IRC; the double proton transfer; wobble guanine·thymine DNA base mispair
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Year: 2014 PMID： 24650179 DOI： 10.1080/07391102.2014.897259
Source DB: PubMed Journal: J Biomol Struct Dyn ISSN： 0739-1102