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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 23
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Research Article

Does the G·G*syn DNA mismatch containing canonical and rare tautomers of the guanine tautomerise through the DPT? A QM/QTAIM microstructural study

Ol'ha O. Brovarets’Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv, Ukraine;Department of Molecular Biotechnology and Bioinformatics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, Kyiv, UkraineView further author information
&
Dmytro M. HovorunDepartment of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv, Ukraine;Department of Molecular Biotechnology and Bioinformatics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, Kyiv, UkraineCorrespondence[email protected]
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Pages 3033-3046 | Received 06 Mar 2014, Accepted 16 May 2014, Published online: 27 Jun 2014

Citations (37)

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Read on this site (10)

Ol’ha O. Brovarets’, Alona Muradova & Dmytro M. Hovorun. (2022) Novel horizons of the conformationally-tautomeric transformations of the G·T base pairs: quantum-mechanical investigation. Molecular Physics 120:7.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2019) Key microstructural mechanisms of the 2-aminopurine mutagenicity: Results of extensive quantum-chemical research. Journal of Biomolecular Structure and Dynamics 37:10, pages 2716-2732.
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Naresh Kumar, Saurabh Gupta, Tara Chand Yadav, Vikas Pruthi, Pritish Kumar Varadwaj & Nidhi Goel. (2019) Extrapolation of phenolic compounds as multi-target agents against cancer and inflammation. Journal of Biomolecular Structure and Dynamics 37:9, pages 2355-2369.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2019) Atomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons. Journal of Biomolecular Structure and Dynamics 37:7, pages 1880-1907.
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Ruby Srivastava. (2018) Theoretical studies on the electronic and optoelectronic properties of [A.2AP(w)/A*.2AP(WC)/C.2AP(w)/C*.2AP(WC)/C.A(w)/C*.A(WC)]–Au8 mismatch nucleobase complexes. Molecular Physics 116:2, pages 263-272.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) Proton tunneling in the A∙T Watson-Crick DNA base pair: myth or reality?. Journal of Biomolecular Structure and Dynamics 33:12, pages 2716-2720.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) Wobble↔Watson-Crick tautomeric transitions in the homo-purine DNA mismatches: a key to the intimate mechanisms of the spontaneous transversions. Journal of Biomolecular Structure and Dynamics 33:12, pages 2710-2715.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) How many tautomerization pathways connect Watson–Crick-like G*·T DNA base mispair and wobble mismatches?. Journal of Biomolecular Structure and Dynamics 33:11, pages 2297-2315.
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Ol’ha O. Brovarets’, Yevgen P. Yurenko & Dmytro M. Hovorun. (2015) The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation. Journal of Biomolecular Structure and Dynamics 33:8, pages 1624-1652.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) The nature of the transition mismatches with Watson–Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem. Journal of Biomolecular Structure and Dynamics 33:5, pages 925-945.
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Articles from other publishers (27)

Ol’ha O. Brovarets’, Alona Muradova & Dmytro M. Hovorun. (2021) Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey. Journal of Molecular Modeling 27:12.
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Shahin Sowlati-Hashjin, Mikko Karttunen & Chérif F. Matta. 2021. Effects of Electric Fields on Structure and Reactivity. Effects of Electric Fields on Structure and Reactivity 225 262 .
Ol'ha O. Brovarets'Timothy A. Oliynyk & Dmytro M. Hovorun. (2019) Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse Löwdin, Hoogsteen, and Reverse Hoogsteen G*·C* DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey. Frontiers in Chemistry 7.
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Antarip Halder, Dhruv Data, Preethi P. Seelam, Dhananjay Bhattacharyya & Abhijit Mitra. (2019) Estimating Strengths of Individual Hydrogen Bonds in RNA Base Pairs: Toward a Consensus between Different Computational Approaches. ACS Omega 4:4, pages 7354-7368.
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Ol'ha O. Brovarets'Kostiantyn S. Tsiupa, Andrii Dinets & Dmytro M. Hovorun. (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 6.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. 2018. Mitochondrial DNA - New Insights. Mitochondrial DNA - New Insights.
Ol'ha O. Brovarets', Kostiantyn S. Tsiupa & Dmytro M. Hovorun. (2018) Unexpected A·T(WC)↔A·T(rWC)/A·T(rH) and A·T(H)↔A·T(rH)/A·T(rWC) conformational transitions between the classical A·T DNA base pairs: A QM/QTAIM comprehensive study. International Journal of Quantum Chemistry 118:18.
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S. Tolosa, J.A. Sansón & A. Hidalgo. (2018) Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair via steered molecular dynamic simulations. Journal of Molecular Liquids 265, pages 487-495.
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Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa & Dmytro M. Hovorun. (2018) Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms. Scientific Reports 8:1.
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Carlo Gatti, Giovanni Macetti, Russell J. Boyd & Chérif F. Matta. (2018) An Electron Density Source‐Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States † . Journal of Computational Chemistry 39:18, pages 1112-1128.
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Ol’ha O. Brovarets’, Kostiantyn S. Tsiupa & Dmytro M. Hovorun. (2018) 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. PLOS ONE 13:6, pages e0199044.
Crossref
Ol'ha O. Brovarets'Kostiantyn S. Tsiupa & Dmytro M. Hovorun. (2018) Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs. Frontiers in Chemistry 6.
Crossref
S. Tolosa, J.A. Sansón & A. Hidalgo. (2018) Mechanisms for guanine–cytosine tautomeric equilibrium in solution via steered molecular dynamic simulations. Journal of Molecular Liquids 251, pages 308-316.
Crossref
Ol'ha O. Brovarets', Kostiantyn S. Tsiupa & Dmytro M. Hovorun. (2018) The A·T(rWC)/A·T(H)/A·T(rH) ↔ A·T*(rw WC )/A·T*(w H )/A·T*(rw H ) mutagenic tautomerization via sequential proton transfer: a QM/QTAIM study . RSC Advances 8:24, pages 13433-13445.
Crossref
Ol'ha O. Brovarets', Ivan S. Voiteshenko & Dmytro M. Hovorun. (2018) Physico-chemical profiles of the wobble ↔ Watson–Crick G*·2AP(w) ↔ G·2AP(WC) and A·2AP(w) ↔ A*·2AP(WC) tautomerisations: a QM/QTAIM comprehensive survey. Physical Chemistry Chemical Physics 20:1, pages 623-636.
Crossref
Katie A. Wilson, Kariann G. Szemethy & Stacey D. Wetmore. (2017) Conformational flexibility and base-pairing tendency of the tobacco carcinogen O6-[4-oxo-4-(3-pyridyl)butyl]guanine. Biophysical Chemistry 228, pages 25-37.
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A. S. Martínez-Ramírez, M. Díaz-Muñoz, A. Butanda-Ochoa & F. G. Vázquez-Cuevas. (2016) Nucleotides and nucleoside signaling in the regulation of the epithelium to mesenchymal transition (EMT). Purinergic Signalling 13:1, pages 1-12.
Crossref
Ol'ha O. Brovarets', Ivan S. Voiteshenko, Horacio Pérez-Sánchez & Dmytro M. Hovorun. (2017) A QM/QTAIM research under the magnifying glass of the DPT tautomerisation of the wobble mispairs involving 2-aminopurine. New Journal of Chemistry 41:15, pages 7232-7243.
Crossref
Zong-Xuan Tong, Wei Liu, Hui Huang, Hong-Zong Chen, Xian-Jun Liu, Yong-Qing Kuang & Jian-Hui Jiang. (2017) A ratiometric fluorescent pH probe based on keto–enol tautomerization for imaging of living cells in extreme acidity. The Analyst 142:20, pages 3906-3912.
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A.N. Glushenkov & D.M. Hovorun. (2016) Complete set of H-bonded homoassociates of 9-methylguanine with participation of mutagenic tautomers: quantum-mechanical study. Reports of the National Academy of Sciences of Ukraine:3, pages 98-106.
Crossref
Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) By how many tautomerisation routes the Watson–Crick-like A·C* DNA base mispair is linked with the wobble mismatches? A QM/QTAIM vision from a biological point of view. Structural Chemistry 27:1, pages 119-131.
Crossref
O.O. Brovarets & D.M. Hovorun. (2015) How Do Long Improper Purine-Purine Pairs of DNA Bases Adapt The Enzymatycally Competent Conformation? Structural Mechanism And Its Quantum-Mechanical Grounds. Ukrainian Journal of Physics 60:8, pages 748-756.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) New structural hypostases of the A·T and G·C Watson–Crick DNA base pairs caused by their mutagenic tautomerisation in a wobble manner: a QM/QTAIM prediction. RSC Advances 5:121, pages 99594-99605.
Crossref
Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) Novel physico-chemical mechanism of the mutagenic tautomerisation of the Watson–Crick-like A·G and C·T DNA base mispairs: a quantum-chemical picture. RSC Advances 5:81, pages 66318-66333.
Crossref
Ol'ha O. Brovarets' & Dmytro M. Hovorun. (2015) Tautomeric transition between wobble A·C DNA base mispair and Watson–Crick-like A·C* mismatch: microstructural mechanism and biological significance. Physical Chemistry Chemical Physics 17:23, pages 15103-15110.
Crossref
Michel Sassi, Damien J. Carter, Blas P. Uberuaga, Christopher R. Stanek, Ricardo L. Mancera & Nigel A. Marks. (2014) Hydrogen Bond Disruption in DNA Base Pairs from 14 C Transmutation . The Journal of Physical Chemistry B 118:35, pages 10430-10435.
Crossref
Ol'ha O. Brovarets' & Dmytro M. Hovorun. (2014) How does the long G·G* Watson–Crick DNA base mispair comprising keto and enol tautomers of the guanine tautomerise? The results of a QM/QTAIM investigation. Phys. Chem. Chem. Phys. 16:30, pages 15886-15899.
Crossref

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