Literature DB >> 21674962

[Quantum-chemical investigation of the elementary molecular mechanisms of pyrimidine-purine transversions].

O O Brovarets'.   

Abstract

Purine-purine mispairs of DNA (thus involving template base in anti-conformation along the glycosidic bond and base of the incoming nucleotide - in syn-conformation) leading to pyrimidine-purine "transversions"-type point mutations were revealed and characterized at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory in vacuum approach adequately modeling hydrophobic environment of the active centre of high-fidelity replicative DNA-polymerases.

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Year:  2010        PMID： 21674962

Source DB:  PubMed          Journal:  Ukr Biokhim Zh (1999)


  9 in total

1.  The physico-chemical "anatomy" of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectives.

Authors:  Ol'ha O Brovarets'; Roman O Zhurakivsky; Dmytro M Hovorun
Journal:  J Mol Model       Date:  2013-01-05       Impact factor: 1.810

2.  The A·T(rWC)/A·T(H)/A·T(rH) ↔ A·T*(rwWC)/A·T*(wH)/A·T*(rwH) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study.

Authors:  Ol'ha O Brovarets'; Kostiantyn S Tsiupa; Dmytro M Hovorun
Journal:  RSC Adv       Date:  2018-04-10       Impact factor: 4.036

3.  DPT tautomerization of the long A∙A Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation.

Authors:  Ol'ha O Brovarets'; Roman O Zhurakivsky; Dmytro M Hovorun
Journal:  J Mol Model       Date:  2013-05-29       Impact factor: 1.810

4.  Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations.

Authors:  Santiago Tolosa; Antonio Hidalgo; Jorge A Sansón
Journal:  J Mol Model       Date:  2016-01-27       Impact factor: 1.810

5.  Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs.

Authors:  Ol'ha O Brovarets'; Kostiantyn S Tsiupa; Dmytro M Hovorun
Journal:  Front Chem       Date:  2018-02-27       Impact factor: 5.221

6.  Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation.

Authors:  Ol'ha O Brovarets'; Kostiantyn S Tsiupa; Dmytro M Hovorun
Journal:  PLoS One       Date:  2018-06-27       Impact factor: 3.240

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

Authors:  Ol'ha O Brovarets'; Kostiantyn S Tsiupa; Andrii Dinets; Dmytro M Hovorun
Journal:  Front Chem       Date:  2018-11-27       Impact factor: 5.221

8.  A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization.

Authors:  Ol'ha O Brovarets'; Alona Muradova; Dmytro M Hovorun
Journal:  Front Chem       Date:  2020-11-26       Impact factor: 5.221

9.  Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms.

Authors:  Ol'ha O Brovarets'; Kostiantyn S Tsiupa; Dmytro M Hovorun
Journal:  Sci Rep       Date:  2018-07-10       Impact factor: 4.379
  9 in total

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