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Manifestations of Intramolecular H-bonds of CH… O and OH… C type in Quercetin Molecule: Analysis of IR Spectra by Mean of Density Functional Theory

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2023-02, Vol.287, p.122065, Article 122065

2023

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

PloS one, 2019-11, Vol.14 (11), p.e0224762

2019

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

Journal of biomolecular structure & dynamics, 2014-06, Vol.32 (6), p.993-1022

2014

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A Never-Ending Conformational Story of the Quercetin Molecule: Quantum-Mechanical Investigation of the O3′H and O4′H Hydroxyl Groups Rotations

Applied sciences, 2020-02, Vol.10 (3), p.1147

2020

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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, 2019-09, Vol.7, p.597-597

2019

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A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization

Frontiers in chemistry, 2020-11, Vol.8, p.574454

2020

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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, 2018, Vol.13 (6), p.e0199044

2018

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

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (19), p.6787-6795

2012

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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, 2018-07, Vol.8 (1), p.10371-9, Article 10371

2018

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Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs

Frontiers in chemistry, 2018, Vol.6, p.8-8

2018

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

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (20), p.7441-7447

2012

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

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (23), p.15103-15110

2015

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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

Journal of biomolecular structure & dynamics, 2014-01, Vol.32 (1), p.127-154

2014

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

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (23), p.15103-15110

2015

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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, 2018, Vol.6, p.532

2018

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

Physical chemistry chemical physics : PCCP, 2015-09, Vol.17 (33), p.21381-21388

2015

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

Journal of biomolecular structure & dynamics, 2020-07, Vol.38 (10), p.2817-2836

2020

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Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

Journal of computational chemistry, 2013-11, Vol.34 (30), p.2577-2590

2013

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

Journal of biomolecular structure & dynamics, 2019-05, Vol.37 (7), p.1880-1907

2019

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JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

Computational and theoretical chemistry, 2014-12, Vol.1050, p.15-22

2014

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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

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (30), p.15886-15899

2014

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

Journal of biomolecular structure & dynamics, 2020-07, Vol.38 (10), p.2865-2883

2020

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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, 2021-07, Vol.11 (41), p.25700-25730

2021

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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, 2014-03, Vol.35 (6), p.451-466

2014

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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, 2014-03, Vol.35 (6), p.451

2014

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Manifestations of Intramolecular H-bonds of CH… O and OH… C type in Quercetin Molecule: Analysis of IR Spectra by Mean of Density Functional Theory

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

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

A Never-Ending Conformational Story of the Quercetin Molecule: Quantum-Mechanical Investigation of the O3′H and O4′H Hydroxyl Groups Rotations

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

A Quantum-Mechanical Looking Behind the Scene of the Classic G·C Nucleobase Pairs Tautomerization

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

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

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

Surprising Conformers of the Biologically Important A·T DNA Base Pairs: QM/QTAIM Proofs

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

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

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

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

Unexpected Routes of the Mutagenic Tautomerization of the T Nucleobase in the Classical A·T DNA Base Pairs: A QM/QTAIM Comprehensive View

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

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

Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches

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

JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

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

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

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

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

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

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