about
Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.Downstream elements of mammalian pre-mRNA polyadenylation signals: primary, secondary and higher-order structures.What nuclease cleaves pre-mRNA in the process of polyadenylation?A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs.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.Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.A novel conception for spontaneous transversions caused by homo-pyrimidine DNA mismatches: a QM/QTAIM highlight.Tautomeric transition between wobble A·C DNA base mispair and Watson-Crick-like A·C* mismatch: microstructural mechanism and biological significance.How many tautomerization pathways connect Watson-Crick-like G*·T DNA base mispair and wobble mismatches?Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.Structural insight into HIV-1 reverse transcription initiation in MAL-like templates (CRF01_AE, subtype G and CRF02_AG).Tautomeric equilibrium of uracil and thymine in model protein-nucleic acid contacts. Spectroscopic and quantum chemical approach.Structural model of the complete poly(A) region of HIV-1 pre-mRNA.Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules.In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.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.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.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.ATR-IR spectroscopy as applied to nucleic acid films.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.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.Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.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.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.How many conformers determine the thymidine low-temperature matrix infrared spectrum? DFT and MP2 quantum chemical study.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.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 studyPrototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysisCan DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model studyNon-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen formsDPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM argumentsWobble↔Watson-Crick tautomeric transitions in the homo-purine DNA mismatches: a key to the intimate mechanisms of the spontaneous transversionsDPT tautomerisation of the G·Asyn and A*·G*syn DNA mismatches: a QM/QTAIM combined atomistic investigationDoes 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 insightHow 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 investigationIs 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
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Dmytro M Hovorun
@nl
Dmytro M Hovorun
@sl
Dmytro M. Hovorun
@en
Dmytro M. Hovorun
@es
type
label
Dmytro M Hovorun
@nl
Dmytro M Hovorun
@sl
Dmytro M. Hovorun
@en
Dmytro M. Hovorun
@es
prefLabel
Dmytro M Hovorun
@nl
Dmytro M Hovorun
@sl
Dmytro M. Hovorun
@en
Dmytro M. Hovorun
@es
P106
P1153
6701750269
P2038
Dmytro_Hovorun
P21
P2798
P31
P496
0000-0002-5579-5520
P569
2000-01-01T00:00:00Z