List of works - Dmytro M. Hovorun

A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs

scientific article

A new era of the prototropic tautomerism of the quercetin molecule: A QM/QTAIM computational advances

scientific article published on 11 November 2019

A novel conception for spontaneous transversions caused by homo-pyrimidine DNA mismatches: a QM/QTAIM highlight

scientific article published on 29 July 2015

ATR-IR spectroscopy as applied to nucleic acid films.

scientific article published on 30 November 2004

Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine

scientific article

Atomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons.

scientific article published on 20 April 2018

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.

scientific article

B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study.

scientific article

Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules

scientific article

Can DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model study

article

Can tautomerization of the A·T Watson-Crick base pair via double proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis.

scientific article

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

article

Comprehensive conformational analysis of the nucleoside analogue 2'-beta-deoxy-6-azacytidine by DFT and MP2 calculations

scientific article published on 16 May 2007

Conformational diversity of the quercetin molecule: a quantum-chemical view

scientific article published on 17 September 2019

Conformational transitions of the quercetin molecule via the rotations of its rings: a comprehensive theoretical study

scientific article published on 02 August 2019

DPT tautomerisation of the G·Asyn and A·Gsyn DNA mismatches: a QM/QTAIM combined atomistic investigation

scientific article published on 01 May 2014

DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments

scientific article published on 21 March 2014

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.

scientific article published on 29 May 2013

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

scientific article published on 01 February 2014

Downstream elements of mammalian pre-mRNA polyadenylation signals: primary, secondary and higher-order structures.

scientific article

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

scientific article published on 01 August 2014

How many conformers determine the thymidine low-temperature matrix infrared spectrum? DFT and MP2 quantum chemical study

scientific article published on 26 July 2007

How many tautomerization pathways connect Watson-Crick-like G*·T DNA base mispair and wobble mismatches?

scientific article published on May 2015

In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.

scientific article published on 2 June 2014

Interaction of 2′-Deoxyadenosine with cis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions ⬇️

scientific article published on February 27, 2012

Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.

scientific article published on 3 June 2013

Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study

scientific article published on 21 November 2019

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

scientific article published on 30 December 2013

Key microstructural mechanisms of the 2-aminopurine mutagenicity: Results of extensive quantum-chemical research

scientific article published on 08 January 2019

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 article published on 10 July 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.

scientific article published on 27 June 2018

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

scientific article published on 21 January 2011

On the mechanism of the mutagenic action of 5-bromouracil: a DFT study of uracil and 5-bromouracil in a water cluster.

scientific article published in March 2009

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.

scientific article published on 11 December 2017

Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis ⬇️

scientific article published on September 10, 2012

Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation ⬇️

scientific article published on June 19, 2013

Structural flexibility of DNA-like conformers of canonical 2'-deoxyribonucleosides

scientific article published on 17 October 2012

Structural insight into HIV-1 reverse transcription initiation in MAL-like templates (CRF01_AE, subtype G and CRF02_AG).

scientific article published on 21 February 2014

Structural model of the complete poly(A) region of HIV-1 pre-mRNA.

scientific article published on 11 September 2012

Structural transitions in poly(A), poly(C), poly(U), and poly(G) and their possible biological roles

scientific article published on 18 November 2018

Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.

scientific article published on 29 December 2014

Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.

scientific article published on 9 September 2015

Tautomeric equilibrium of uracil and thymine in model protein-nucleic acid contacts. Spectroscopic and quantum chemical approach.

scientific article published in January 2010

Tautomeric transition between wobble A·C DNA base mispair and Watson-Crick-like A·C* mismatch: microstructural mechanism and biological significance

scientific article

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.

scientific article published on 23 June 2014

The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C* versa A*·C. A QM and QTAIM atomistic understanding.

scientific article published on 21 November 2013

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.

scientific article published on 28 October 2014

What nuclease cleaves pre-mRNA in the process of polyadenylation?

scientific article

Why the tautomerization of the G·C Watson-Crick base pair via the DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis.

scientific article published on 2 August 2013

Wobble↔Watson-Crick tautomeric transitions in the homo-purine DNA mismatches: a key to the intimate mechanisms of the spontaneous transversions

scientific article published on 26 November 2015

List of works by Dmytro M. Hovorun

A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs

A new era of the prototropic tautomerism of the quercetin molecule: A QM/QTAIM computational advances

A novel conception for spontaneous transversions caused by homo-pyrimidine DNA mismatches: a QM/QTAIM highlight

ATR-IR spectroscopy as applied to nucleic acid films.

Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine

Atomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons.

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.

B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study.

Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules

Can DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model study

Can tautomerization of the A·T Watson-Crick base pair via double proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis.

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

Comprehensive conformational analysis of the nucleoside analogue 2'-beta-deoxy-6-azacytidine by DFT and MP2 calculations

Conformational diversity of the quercetin molecule: a quantum-chemical view

Conformational transitions of the quercetin molecule via the rotations of its rings: a comprehensive theoretical study

DPT tautomerisation of the G·Asyn and A*·G*syn DNA mismatches: a QM/QTAIM combined atomistic investigation

DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments

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.

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

Downstream elements of mammalian pre-mRNA polyadenylation signals: primary, secondary and higher-order structures.

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

How many conformers determine the thymidine low-temperature matrix infrared spectrum? DFT and MP2 quantum chemical study

How many tautomerization pathways connect Watson-Crick-like G*·T DNA base mispair and wobble mismatches?

In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.

Interaction of 2′-Deoxyadenosine with cis-2-Butene-1,4-dial: Computational Approach to Analysis of Multistep Chemical Reactions ⬇️

Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.

Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study

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

Key microstructural mechanisms of the 2-aminopurine mutagenicity: Results of extensive quantum-chemical research

Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms

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.

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

On the mechanism of the mutagenic action of 5-bromouracil: a DFT study of uracil and 5-bromouracil in a water cluster.

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.

Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis ⬇️

Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation ⬇️

Structural flexibility of DNA-like conformers of canonical 2'-deoxyribonucleosides

Structural insight into HIV-1 reverse transcription initiation in MAL-like templates (CRF01_AE, subtype G and CRF02_AG).

Structural model of the complete poly(A) region of HIV-1 pre-mRNA.

Structural transitions in poly(A), poly(C), poly(U), and poly(G) and their possible biological roles

Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.

Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.

Tautomeric equilibrium of uracil and thymine in model protein-nucleic acid contacts. Spectroscopic and quantum chemical approach.

Tautomeric transition between wobble A·C DNA base mispair and Watson-Crick-like A·C* mismatch: microstructural mechanism and biological significance

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.

The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C* versa A*·C. A QM and QTAIM atomistic understanding.

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.

What nuclease cleaves pre-mRNA in the process of polyadenylation?

Why the tautomerization of the G·C Watson-Crick base pair via the DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis.

Wobble↔Watson-Crick tautomeric transitions in the homo-purine DNA mismatches: a key to the intimate mechanisms of the spontaneous transversions

DPT tautomerisation of the G·Asyn and A·Gsyn DNA mismatches: a QM/QTAIM combined atomistic investigation

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.

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.