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Items: 1 to 20 of 4389

1.
On Prototropy and Bond Length Alternation in Neutral and Ionized Pyrimidine Bases and Their Model Azines in Vacuo
Ewa Daniela Raczyńska
Molecules. 2023 Nov; 28(21): 7282. Published online 2023 Oct 26. doi: 10.3390/molecules28217282
PMCID:
PMC10648772
ArticlePDF–6.0M
2.
Structural Insights Into Tautomeric Dynamics in Nucleic Acids and in Antiviral Nucleoside Analogs
Bogdan I. Fedeles, Deyu Li, Vipender Singh
Front Mol Biosci. 2021; 8: 823253. Published online 2022 Jan 25. doi: 10.3389/fmolb.2021.823253
PMCID:
PMC8822119
ArticlePDF–2.1M
3.
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states
M R Gunner, Taichi Murakami, Ariën S. Rustenburg, Mehtap Işık, John D. Chodera
J Comput Aided Mol Des. Author manuscript; available in PMC 2020 Oct 14.
Published in final edited form as: J Comput Aided Mol Des. 2020 May; 34(5): 561–573. Published online 2020 Feb 12. doi: 10.1007/s10822-020-00280-7
PMCID:
PMC7556740
ArticlePDF–976K
4.
Tautomeric Equilibrium in 1-Benzamidoisoquinoline Derivatives
Patryk Rybczyński, Anna Kaczmarek-Kędziera, Alex Iglesias-Reguant, Damian Plażuk, Borys Ośmiałowski
Molecules. 2023 Feb; 28(3): 1101. Published online 2023 Jan 22. doi: 10.3390/molecules28031101
PMCID:
PMC9920963
ArticlePDF–5.1M
5.
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
Marcus Wieder, Josh Fass, John D. Chodera
Chem Sci. 2021 Sep 1; 12(34): 11364–11381. Published online 2021 Jul 19. doi: 10.1039/d1sc01185e
PMCID:
PMC8409483
ArticlePDF–1.5M
6.
Effects and Influence of External Electric Fields on the Equilibrium Properties of Tautomeric Molecules
Ivan Angelov, Lidia Zaharieva, Liudmil Antonov
Molecules. 2023 Jan; 28(2): 695. Published online 2023 Jan 10. doi: 10.3390/molecules28020695
PMCID:
PMC9865840
ArticlePDF–2.4M
7.
13C-NMR Chemical Shifts in 1,3-Benzazoles as a Tautomeric Ratio Criterion
Efrén V. García-Báez, Itzia I. Padilla-Martínez, Alejandro Cruz, Martha C. Rosales-Hernández
Molecules. 2022 Oct; 27(19): 6268. Published online 2022 Sep 23. doi: 10.3390/molecules27196268
PMCID:
PMC9570581
ArticlePDF–4.9M
8.
Tautomeric equilibrium and spectroscopic properties of 8-azaguanine revealed by quantum chemistry methods
Maciej Maciejczyk, Maciej Pyrka
Eur Biophys J. 2023; 52(6-7): 545–557. Published online 2023 Jul 28. doi: 10.1007/s00249-023-01672-x
PMCID:
PMC10618388
ArticlePDF–1.3M
9.
NMR measurements of transient low-populated tautomeric and anionic Watson–Crick-like G·T/U in RNA:DNA hybrids: implications for the fidelity of transcription and CRISPR/Cas9 gene editing
Or Szekely, Atul Kaushik Rangadurai, Stephanie Gu, Akanksha Manghrani, Serafima Guseva, Hashim M Al-Hashimi
Nucleic Acids Res. 2024 Mar 21; 52(5): 2672–2685. Published online 2024 Jan 28. doi: 10.1093/nar/gkae027
PMCID:
PMC10954477
ArticlePDF–1.0M
10.
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2
Devendra K. Dhaked, Wolf-Dietrich Ihlenfeldt, Hitesh Patel, Victorien Delannée, Marc C. Nicklaus
J Chem Inf Model. Author manuscript; available in PMC 2021 Sep 23.
Published in final edited form as: J Chem Inf Model. 2020 Mar 23; 60(3): 1253–1275. Published online 2020 Mar 10. doi: 10.1021/acs.jcim.9b01080
PMCID:
PMC8459712
ArticlePDF–904K
11.
The Biophysical Probes 2-fluorohistidine and 4-fluorohistidine: Spectroscopic Signatures and Molecular Properties
Chandana Kasireddy, Jonathan M. Ellis, James G. Bann, Katie R. Mitchell-Koch
Sci Rep. 2017; 7: 42651. Published online 2017 Feb 15. doi: 10.1038/srep42651
PMCID:
PMC5309746
ArticlePDF–932K
12.
Revisiting the Structure and Chemistry of 3(5)-Substituted Pyrazoles
Alina Secrieru, Paul Michael O’Neill, Maria Lurdes Santos Cristiano
Molecules. 2020 Jan; 25(1): 42. Published online 2019 Dec 20. doi: 10.3390/molecules25010042
PMCID:
PMC6982847
ArticlePDF–3.1M
13.
Tautomeric equilibrium, proton affinity and mass spectrometry fragmentation of flexible hydrogen-bonded precursors and rigid equation M2 fluorescent dyes
Małgorzata A. Kaczorowska, Anna Kaczmarek-Kędziera, Borys Ośmiałowski
Sci Rep. 2021; 11: 15995. Published online 2021 Aug 6. doi: 10.1038/s41598-021-94978-9
PMCID:
PMC8346630
ArticlePDF–5.9M
14.
Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
Liudmil Antonov
Molecules. 2019 Jun; 24(12): 2252. Published online 2019 Jun 17. doi: 10.3390/molecules24122252
PMCID:
PMC6631587
ArticlePDF–798K
15.
Role of tautomerism in RNA biochemistry
Vipender Singh, Bogdan I. Fedeles, John M. Essigmann
RNA. 2015 Jan; 21(1): 1–13. doi: 10.1261/rna.048371.114
PMCID:
PMC4274630
ArticlePDF–1.1M
16.
Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH
Jorge A. Vila, Yelena A. Arnautova, Yury Vorobjev, Harold A. Scheraga
Proc Natl Acad Sci U S A. 2011 Apr 5; 108(14): 5602–5607. Published online 2011 Mar 21. doi: 10.1073/pnas.1102373108
PMCID:
PMC3078339
ArticlePDF–442K
17.
Favipiravir—Tautomeric and Complexation Properties in Solution
Vera Deneva, Sofia Slavova, Alina Kumanova, Nikolay Vassilev, Daniela Nedeltcheva-Antonova, Luidmil Antonov
Pharmaceuticals (Basel) 2023 Jan; 16(1): 45. Published online 2022 Dec 28. doi: 10.3390/ph16010045
PMCID:
PMC9864296
ArticlePDF–2.3M
18.
5-Fluorouracil—Complete Insight into Its Neutral and Ionised Forms
Justyna Wielińska, Andrzej Nowacki, Beata Liberek
Molecules. 2019 Oct; 24(20): 3683. Published online 2019 Oct 13. doi: 10.3390/molecules24203683
PMCID:
PMC6832121
ArticlePDF–2.9M
19.
Tautomeric Effect of Histidine on β-Sheet Formation of Amyloid Beta 1–40: 2D-IR Simulations
Yeonsig Nam, Mahroof Kalathingal, Shinji Saito, Jin Yong Lee
Biophys J. 2020 Aug 18; 119(4): 831–842. Published online 2020 Jul 18. doi: 10.1016/j.bpj.2020.07.009
PMCID:
PMC7451942
ArticlePDF–2.5M
20.
Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet
Lukas Eberlein, Frank R. Beierlein, Nico J. R. van Eikema Hommes, Ashish Radadiya, Jochen Heil, Steven A. Benner, Timothy Clark, Stefan M. Kast, Nigel G. J. Richards
J Chem Theory Comput. Author manuscript; available in PMC 2020 Oct 12.
Published in final edited form as: J Chem Theory Comput. 2020 Apr 14; 16(4): 2766–2777. Published online 2020 Mar 20. doi: 10.1021/acs.jctc.9b01079
PMCID:
PMC7549732
ArticlePDF–925K

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