Citations (50)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (13)
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.
Read now
Read now
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.
Read now
Read now
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.
Read now
Read now
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.
Read now
Read now
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.
Read now
Read now
Ahmed A. El-Sayed, A. Tamara Molina, M.C. Álvarez-Ros & M. Alcolea Palafox. (2015) Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure–activity relationships/tendencies in other 6′-derivatives. Journal of Biomolecular Structure and Dynamics 33:4, pages 723-748.
Read now
Read now
Ol’ha O. Brovarets’, Roman O. Zhurakivsky & Dmytro M. Hovorun. (2015) DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments. Journal of Biomolecular Structure and Dynamics 33:3, pages 674-689.
Read now
Read now
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.
Read now
Read now
Ol'ha O. Brovarets’, Roman O. Zhurakivsky & Dmytro M. Hovorun. (2014) A QM/QTAIM microstructural analysis of the tautomerisation via the DPT of the hypoxanthine·adenine nucleobase pair. Molecular Physics 112:15, pages 2005-2016.
Read now
Read now
M. Alcolea Palafox. (2014) Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2′-deoxyuridine and the natural nucleoside 2′-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour. Journal of Biomolecular Structure and Dynamics 32:5, pages 831-851.
Read now
Read now
Alla G. Ponomareva, Yevgen P. Yurenko, Roman O. Zhurakivsky, Tanja van Mourik & Dmytro M. Hovorun. (2014) Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation. Journal of Biomolecular Structure and Dynamics 32:5, pages 730-740.
Read now
Read now
Hemant Kumar Srivastava & G. Narahari Sastry. (2013) Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives. Journal of Biomolecular Structure and Dynamics 31:5, pages 522-537.
Read now
Read now
Ol’ha
O. Brovarets’, Yevgen
P. Yurenko, Igor
Ya. Dubey & Dmytro
M. Hovorun. (2012) Can DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model study. Journal of Biomolecular Structure and Dynamics 29:6, pages 1101-1109.
Read now
Read now
Articles from other publishers (37)
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.
Crossref
Crossref
Anna Maciaszek, Katarzyna Jastrzębska & Piotr Guga. (2019)
Homopurine
R
P
-stereodefined phosphorothioate analogs of DNA with hampered Watson–Crick base pairings form Hoogsteen paired parallel duplexes with (2′-OMe)-RNAs
. Organic & Biomolecular Chemistry 17:18, pages 4611-4620.
Crossref
Crossref
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, pages e23247.
Crossref
Crossref
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.
Crossref
Crossref
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.
Crossref
Crossref
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.
Crossref
Crossref
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
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
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
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
Crossref
Chen Song, Xuening Zhang, Fangfang Li, Yanyan Zhu, Chunmei Liu, Xue Li, Yue Li, Wenjing Zhang, Donghui Wei & Mingsheng Tang. (2015) Theoretical study of binding affinity for diamidine with DNA. Structural Chemistry 27:2, pages 681-696.
Crossref
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
Crossref
T. Yu. Nikolaienko, L. A. Bulavin & D. M. Hovorun. (2016) Can we treat ab initio atomic charges and bond orders as conformation-independent electronic structure descriptors?. RSC Advances 6:78, pages 74785-74796.
Crossref
Crossref
Yevgen P. Yurenko, Jan Novotný, Tymofii Yu. Nikolaienko & Radek Marek. (2016) Nucleotides containing variously modified sugars: energetics, structure, and mechanical properties. Physical Chemistry Chemical Physics 18:3, pages 1615-1628.
Crossref
Crossref
Jun-Kai Zhang, Xiao-Fei Ma, Xiao-Wei Wang, Jun-Qing Cai, Xiang-Ling Wu, Yong-Ping Niu, Na Zhou & Rui-Mao Hua. (2015) X-ray structure and conformational study of tris(2-(dimethylamino)phenyl)methanol salt derivatives: Roles of anions and hydrogen bond. Journal of Molecular Structure 1100, pages 245-254.
Crossref
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.
Crossref
Crossref
T. M. Mukhina. (2015) The effect of chlorination of nucleotide bases on the conformational properties of thymidine monophosphate. The Ukrainian Biochemical Journal 87:2, pages 141-155.
Crossref
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
Crossref
Ol'ha O. Brovarets' & Dmytro M. Hovorun. (2015) A novel conception for spontaneous transversions caused by homo-pyrimidine DNA mismatches: a QM/QTAIM highlight. Physical Chemistry Chemical Physics 17:33, pages 21381-21388.
Crossref
Crossref
N. Burcu Arslan & Namık Özdemir. (2015) Direct and solvent-assisted keto–enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study. Journal of Molecular Modeling 21:1.
Crossref
Crossref
Richard J. Calloway, Michael D. Proctor, Victor M. Boyer & Samantha Napier. (2014) A computational study of dsDNA pairs and vibrational resonance in separating water. Systems and Synthetic Biology 8:4, pages 329-335.
Crossref
Crossref
Andrzej Nowacki, Justyna Wielińska, Dominik Walczak, Karol Sikora, Barbara Dmochowska & Beata Liberek. (2014) The conformational behavior, geometry and energy parameters of Menshutkin-like reaction of O-isopropylidene-protected glycofuranoid mesylates in view of DFT calculations. Journal of Molecular Graphics and Modelling 52, pages 91-102.
Crossref
Crossref
Ol'ha O. Brovarets', Roman O. Zhurakivsky & Dmytro M. Hovorun. (2014) Is the DPT tautomerization of the long A·G Watson-Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question. Journal of Computational Chemistry 35:6, pages 451-466.
Crossref
Crossref
Tymofii Yu. Nikolaienko, Leonid A. Bulavin & Leonid F. Sukhodub. (2014) The Complexation of the Anticancer Drug ThioTEPA with Methylated DNA Base Guanine: Combined Ab Initio and QTAIM Investigation. Molecular Informatics 33:2, pages 104-114.
Crossref
Crossref
Ol'ha O. Brovarets'Roman O. Zhurakivsky & Dmytro M. Hovorun. (2014) Does the tautomeric status of the adenine bases change upon the dissociation of the A*·Asyn Topal–Fresco DNA mismatch? A combined QM and QTAIM atomistic insight. Physical Chemistry Chemical Physics 16:8, pages 3715.
Crossref
Crossref
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.
Crossref
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
Crossref
Ol'ha O. Brovarets' & Dmytro M. Hovorun. (2014)
DPT tautomerisation of the G·A
syn
and A*·G*
syn
DNA mismatches: a QM/QTAIM combined atomistic investigation
. Phys. Chem. Chem. Phys. 16:19, pages 9074-9085.
Crossref
Crossref
Ol'ha O. Brovarets' & Dmytro M. Hovorun. (2013) Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches. Journal of Computational Chemistry 34:30, pages 2577-2590.
Crossref
Crossref
Ol’ha O. Brovarets’, Roman O. Zhurakivsky & Dmytro M. Hovorun. (2013) 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. Journal of Molecular Modeling 19:10, pages 4223-4237.
Crossref
Crossref
M.C. Alvarez-Ros & M. Alcolea Palafox. (2013) Molecular structure of the nucleoside analogue inosine using DFT methods: Conformational analysis, crystal simulations and possible behaviour. Journal of Molecular Structure 1047, pages 358-371.
Crossref
Crossref
M. Alcolea Palafox & N. Iza. (2013) Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods. Structural Chemistry 24:3, pages 967-980.
Crossref
Crossref
Masumeh Abdoli-Senejani, Avat Arman Taherpour, Hamid Reza Memarian & Mehrdad Khosravani. (2012) Theoretical studies on the rotamers and dynamic behaviors of ethyl-5-acetyl-4-(3′,4′-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate. Structural Chemistry 24:1, pages 191-200.
Crossref
Crossref
Ol'ha O. Brovarets'Dmytro M. Hovorun. (2013) Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach. Physical Chemistry Chemical Physics 15:46, pages 20091.
Crossref
Crossref
Ruairidh S. Hunter & Tanja van Mourik. (2012) DNA base stacking: The stacked uracil/uracil and thymine/thymine minima. Journal of Computational Chemistry 33:27, pages 2161-2172.
Crossref
Crossref
Tymofii Yu. Nikolaienko, Leonid A. Bulavin & Dmytro M. Hovorun. (2012) Structural flexibility of DNA-like conformers of canonical 2′-deoxyribonucleosides. Physical Chemistry Chemical Physics 14:44, pages 15554.
Crossref
Crossref
Alla G. Ponomareva, Yevgen P. Yurenko, Roman O. Zhurakivsky, Tanja van Mourik & Dmytro M. Hovorun. (2012) Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study. Physical Chemistry Chemical Physics 14:19, pages 6787.
Crossref
Crossref