Citations (30)
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M. Alcolea Palafox, D. Kattan, M. L. de Pedraza Velasco, J. Isasi, Kaushal Rani, S. P. Singh, J. K. Vats & V. K. Rastogi. (2023) Base pairs with 5-chloroorotic acid and comparison with the natural nucleobase. Structural and spectroscopic study, and three suggested antiviral modified nucleosides. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-29.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) A new era of the prototropic tautomerism of the quercetin molecule: A QM/QTAIM computational advances. Journal of Biomolecular Structure and Dynamics 38:16, pages 4774-4800.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) Conformational diversity of the quercetin molecule: a quantum-chemical view. Journal of Biomolecular Structure and Dynamics 38:10, pages 2817-2836.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) Conformational transitions of the quercetin molecule via the rotations of its rings: a comprehensive theoretical study. Journal of Biomolecular Structure and Dynamics 38:10, pages 2865-2883.
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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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Ol’ha O. Brovarets’, Ivan S. Voiteshenko, Horacio Pérez-Sánchez & Dmytro M. Hovorun. (2018) A QM/QTAIM detailed look at the Watson–Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs. Journal of Biomolecular Structure and Dynamics 36:7, pages 1649-1665.
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M. Alcolea Palafox, V.K. Rastogi & S.P. Singh. (2018) Effect of the sulphur atom on geometry and spectra of the biomolecule 2-thiouracil and in the WC base pair 2-thiouridine-adenosine. Influence of water in the first hydration shell. Journal of Biomolecular Structure and Dynamics 36:5, pages 1225-1254.
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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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Articles from other publishers (21)
Lívia da Rocha Fernandes, Juliana Romano Lopes, Andressa Francielli Bonjorno, João Lucas Bruno Prates, Cauê Benito Scarim & Jean Leandro Dos Santos. (2023) The Application of Prodrugs as a Tool to Enhance the Properties of Nucleoside Reverse Transcriptase Inhibitors. Viruses 15:11, pages 2234.
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Asmaa M. Abdullah, Safaa A. Dadoosh, Mohammed Z. Thani & Abbas S. Fahad. (2022) Review: Using Metal Oxide Nanoparticles as Catalyst in Benzimidazoles Synthesis. Earthline Journal of Chemical Sciences, pages 63-76.
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Ol'ha O. Brovarets'Alona Muradova & Dmytro M. Hovorun. (2020) A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization. Frontiers in Chemistry 8.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2019) Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study. PLOS ONE 14:11, pages e0224762.
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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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M. Alcolea Palafox, A. Milton Franklin Benial & V. K. Rastogi. (2019) Biomolecules of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil: A DFT Study of the Hydration, Molecular Docking and Effect in DNA:RNAMicrohelixes. International Journal of Molecular Sciences 20:14, pages 3477.
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Mauricio Alcolea Palafox. (2019) Effect of the sulfur atom on S2 and S4 positions of the uracil ring in different DNA:RNA hybrid microhelixes with three nucleotide base pairs. Biopolymers 110:3.
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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', 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, pages e25674.
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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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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.
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M. Alcolea Palafox. (2018) DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers. Physical Sciences Reviews 3:6.
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M. Alcolea Palafox, D. Kattan & N.K. Afseth. (2018) FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures. Journal of Molecular Structure 1157, pages 587-601.
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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.
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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.
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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.
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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.
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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.
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Ol'ha O. Brovarets' & Horacio Pérez-Sánchez. (2016) Whether the amino–imino tautomerism of 2-aminopurine is involved into its mutagenicity? Results of a thorough QM investigation. RSC Advances 6:110, pages 108255-108264.
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Ol'ha O. Brovarets', Horacio Pérez-Sánchez & Dmytro M. Hovorun. (2016) Structural grounds for the 2-aminopurine mutagenicity: a novel insight into the old problem of the replication errors. RSC Advances 6:101, pages 99546-99557.
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M. Alcolea Palafox. (2014) Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP. Phys. Chem. Chem. Phys. 16:45, pages 24763-24783.
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