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Journal of Biomolecular Structure and Dynamics Volume 32, 2014 - Issue 5
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Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation

Alla G. PonomarevaLaboratory of Computational Structural Biology, Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NAS of Ukraine, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.
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Yevgen P. YurenkoLaboratory of Computational Structural Biology, Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NAS of Ukraine, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.;Research and Educational Center “State Key Laboratory of Molecular and Cell Biology”, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.;Research Group on Biomolecular NMR Spectroscopy, CEITEC – Central European Institute of Technology, Masaryk University, Kamenice 5/A4, Brno, CZ-62500, Czech Republic.
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Roman O. ZhurakivskyLaboratory of Computational Structural Biology, Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NAS of Ukraine, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.;Research and Educational Center “State Key Laboratory of Molecular and Cell Biology”, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.
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Tanja van MourikEaStCHEM School of Chemistry, University of St Andrews, North Haugh, Fife, KY16 9ST, Scotland, UK.Correspondence[email protected]
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Dmytro M. HovorunResearch and Educational Center “State Key Laboratory of Molecular and Cell Biology”, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.;Department of Molecular Biology, Biotechnology and Biophysics, Institute of High Technologies, Taras Shevchenko National University of Kyiv, Hlushkova Ave. 2g, Kyiv, 03022, Ukraine.;Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NAS of Ukraine, Akademika Zabolotnoho Street 150, Kyiv, 03680, Ukraine.Correspondence[email protected]
Pages 730-740 | Received 04 Dec 2012, Accepted 20 Mar 2013, Published online: 19 Jun 2013

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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. (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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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.
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Ol’ha O. Brovarets’, Yevgen P. Yurenko & Dmytro M. Hovorun. (2014) Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study. Journal of Biomolecular Structure and Dynamics 32:6, pages 993-1022.
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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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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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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.
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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.
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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.
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