Citations (51)
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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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M. Alcolea Palafox, S. M. Chalanchi, J. Isasi, R. Premkumar, A. Milton Franklin Benial & V. K. Rastogi. (2020) Effect of bromine atom on the different tautomeric forms of microhydrated 5-bromouracil, in the DNA:RNA microhelix and in the interaction with human proteins. Journal of Biomolecular Structure and Dynamics 38:18, pages 5443-5463.
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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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Hamid Reza Masoodi, Sotoodeh Bagheri & Zahra Ghaderi. (2019) The influence of Cu+ binding to hypoxanthine on stabilization of mismatches involving hypoxanthine and DNA bases: a DFT study. Journal of Biomolecular Structure and Dynamics 37:8, pages 1923-1934.
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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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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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Ruby Srivastava. (2018) Complexes of DNA bases and Watson–Crick base pairs interaction with neutral silver Ag (n = 8, 10, 12) clusters: a DFT and TDDFT study. Journal of Biomolecular Structure and Dynamics 36:4, pages 1050-1062.
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Ol’ha O. Brovarets’ & Horacio Pérez-Sánchez. (2017) Whether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue. Journal of Biomolecular Structure and Dynamics 35:15, pages 3398-3411.
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Drielli G. Vital, Flávia S. Damasceno, Ludmila N. Rapado, Ariel M. Silber, Filipe S. Vilella, Rafaela S. Ferreira, Vinícius G. Maltarollo & Gustavo H. G. Trossini. (2017) Application of bioisosterism in design of the semicarbazone derivatives as cruzain inhibitors: a theoretical and experimental study. Journal of Biomolecular Structure and Dynamics 35:6, pages 1244-1259.
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Umadevi Palanivel & Senthilkumar Lakshmipathi. (2016) Hydrogen bonds in Zif268 proteins – a theoretical perspective. Journal of Biomolecular Structure and Dynamics 34:8, pages 1607-1624.
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Hamid Reza Masoodi, Sotoodeh Bagheri & Mahsa Abareghi. (2016) The effects of tautomerization and protonation on the adenine–cytosine mismatches: a density functional theory study. Journal of Biomolecular Structure and Dynamics 34:6, pages 1143-1155.
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Muhammad Arba, Rahmana E. Kartasasmita & Daryono H. Tjahjono. (2016) Molecular docking and dynamics simulations on the interaction of cationic porphyrin–anthraquinone hybrids with DNA G-quadruplexes. Journal of Biomolecular Structure and Dynamics 34:2, pages 427-438.
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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) 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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Shaoming Chi, Wei Xie, Jiwei Zhang & Sichuan Xu. (2015) Theoretical insight into the structural mechanism for the binding of vinblastine with tubulin. Journal of Biomolecular Structure and Dynamics 33:10, pages 2234-2254.
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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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Ol'ha O. Brovarets’ & Dmytro M. Hovorun. (2014) Does the G·G*syn DNA mismatch containing canonical and rare tautomers of the guanine tautomerise through the DPT? A QM/QTAIM microstructural study. Molecular Physics 112:23, pages 3033-3046.
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Articles from other publishers (32)
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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Ol'ha O. Brovarets', Alona Muradova & Dmytro M. Hovorun. (2021)
Novel mechanisms of the conformational transformations of the biologically important G·C nucleobase pairs in Watson–Crick, Hoogsteen and wobble configurations
via
the mutual rotations of the bases around the intermolecular H-bonds: a QM/QTAIM study
. RSC Advances 11:41, pages 25700-25730.
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Ol’ha O. Brovarets & Dmytro M. Hovorun. (2020) Quantum dancing of the wobble G•T(U/5BrU) nucleobase pairs and its biological roles. Chemical Physics Impact 1, pages 100006.
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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'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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Ruby Srivastava. (2019) The Role of Proton Transfer on Mutations. Frontiers in Chemistry 7.
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Christopher Maffeo, Han‐Yi Chou & Aleksei Aksimentiev. (2019) Molecular Mechanisms of DNA Replication and Repair Machinery: Insights from Microscopic Simulations. Advanced Theory and Simulations 2:5, pages 1800191.
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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, 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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Saeed K. Amini. (2018) Relative Populations of Some Tautomeric Forms of 2′-Deoxyguanosine-5-Fluorouridine Mismatch. The Journal of Physical Chemistry B 122:16, pages 4433-4444.
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Juan P. Colomer, María L. Sciú, Cristina L. Ramirez, Silvia M. Soria-Castro, D. Mariano A. Vera & Elizabeth L. Moyano. (2018)
Thermal Ring-Opening of Pyrazolo[3,4-
d
][1,2,3]triazin-4-ones: An Experimental and Theoretical Study
. European Journal of Organic Chemistry 2018:13, pages 1514-1524.
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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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Saeid Ebrahimi, Hossein A. Dabbagh & Kiamars Eskandari. (2017) Arrangement and nature of intermolecular hydrogen bonding in complex biomolecular systems: modeling the vitamin C---L-alanine interaction. Structural Chemistry 29:2, pages 491-502.
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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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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.
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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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S. Tolosa, J.P. Sánchez, J.A. Sansón & A. Hidalgo. (2017) Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases. Journal of Molecular Liquids 237, pages 81-88.
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Yulei Shi, Wanrun Jiang, Zhiyuan Zhang & Zhigang Wang. (2017) Cooperative vibrational properties of hydrogen bonds in Watson–Crick DNA base pairs. New Journal of Chemistry 41:20, pages 12104-12109.
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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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Santiago Tolosa, Antonio Hidalgo & Jorge A. Sansón. (2016) Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations. Journal of Molecular Modeling 22:2.
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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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Ferid Hammami, Houcine Ghalla & Salah Nasr. (2015) Intermolecular hydrogen bonds in urea–water complexes: DFT, NBO, and AIM analysis. Computational and Theoretical Chemistry 1070, pages 40-47.
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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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Dinesh R. Katti, Anurag Sharma, Shashindra Man Pradhan & Kalpana S. Katti. (2015) Carbon nanotube proximity influences rice DNA. Chemical Physics 455, pages 17-22.
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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.
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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.
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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.
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