Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule

Scholarly Works

• Maeno, Y.; Shiraishi, T.; Saito, N.; Maruyama, J.-i.; Shin-ya, K.; Kuzuyama, T. Biosynthesis of Kaitocephalin: A Neuroprotective Natural Product Featuring a Peptide-Like yet Non-Peptidic Scaffold. Cold Spring Harbor Laboratory 2025. doi:10.1101/2025.10.18.683206
• Pronina, Y. A.; Stepakov, A. V.; Berezhnaya, E. V.; Boitsov, V. M.; Baichurin, R. I.; Selivanov, S. I. The Applicability of NMR Spectroscopy in the Determination of Structures Containing a Fragment of Spiro[1-Azabicyclo[3.3.0]octane]. Applied Magnetic Resonance 2025, 56, 937–953. doi:10.1007/s00723-025-01780-1
• Вelov, K. V.; Khodov, I. A. Open or closed? Quantifying bicalutamide conformers in supercritical carbon dioxide by 2D NOESY. Journal of Molecular Structure 2025, 1348, 143449. doi:10.1016/j.molstruc.2025.143449
• Sepulveda-Montaño, L. X.; Galindo, J. F.; Kuroda, D. G. Unraveling the Heterogeneous but Ordered Microstructure of the Nonionic Deep Eutectic Solvent Formed by Lauric Acid and N-Methylacetamide. The journal of physical chemistry. B 2025, 129, 5769–5778. doi:10.1021/acs.jpcb.5c00282
• Stephanie, F.; Tambunan, U. S. F.; Kuczera, K.; Siahaan, T. J. Structure of a Cyclic Peptide as an Inhibitor of Mycobacterium tuberculosis Transcription: NMR and Molecular Dynamics Simulations. Pharmaceuticals (Basel, Switzerland) 2024, 17, 1545. doi:10.3390/ph17111545
• Darling, W. T. P.; Wieske, L. H. E.; Cook, D. T.; Aliev, A. E.; Caron, L.; Humphrys, E. J.; Figueiredo, A. M.; Hansen, D. F.; Erdélyi, M.; Tabor, A. B. The Influence of Disulfide, Thioacetal and Lanthionine-Bridges on the Conformation of a Macrocyclic Peptide. Chemistry (Weinheim an der Bergstrasse, Germany) 2024, 30, e202401654. doi:10.1002/chem.202401654
• Sobornova, V. V.; Belov, K. V.; Krestyaninov, M. A.; Khodov, I. A. Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations. International journal of molecular sciences 2024, 25, 8254. doi:10.3390/ijms25158254
• Haase, A. A.; Markham, S. A.; Murakami, H. A.; Hagan, J.; Kostenkova, K.; Koehn, J. T.; Uslan, C.; Beuning, C. N.; Brandenburg, L.; Zadrozny, J. M.; Levina, A.; Lay, P. A.; Crans, D. C. Halogenated non-innocent vanadium(v) Schiff base complexes: chemical and anti-proliferative properties. New Journal of Chemistry 2024, 48, 12893–12911. doi:10.1039/d4nj01223b
• Dorst, K. M.; Widmalm, G. Conformational Preferences at the Glycosidic Linkage of Saccharides in Solution as Deduced from NMR Experiments and MD Simulations: Comparison to Crystal Structures. Chemistry (Weinheim an der Bergstrasse, Germany) 2024, 30, e202304047. doi:10.1002/chem.202304047
• Nhoek, P.; An, C.-Y.; Son, M.-G.; Chae, H.-S.; Pel, P.; Kim, Y.-M.; Khiev, P.; Choi, W. J.; Choi, Y. H.; Chin, Y.-W. Stereochemical assignment of clerodane-type diterpenes from the fruits of Casearia grewiifolia and their ability to inhibit PCSK9 expression. Phytochemistry 2023, 216, 113864. doi:10.1016/j.phytochem.2023.113864
• Novikova, D.; Al Mustafa, A.; Grigoreva, T.; Vorona, S.; Selivanov, S.; Tribulovich, V. NMR-Verified Dearomatization of 5,7-Substituted Pyrazolo[1,5-a]pyrimidines. Molecules (Basel, Switzerland) 2023, 28, 6584. doi:10.3390/molecules28186584
• Crusius, D.; Schnell, J. R.; Cipcigan, F.; Biggin, P. C. MacroConf – dataset & workflows to assess cyclic peptide solution structures. Digital Discovery 2023, 2, 1163–1177. doi:10.1039/d3dd00053b
• Khodov, I.; Belov, K.; Krestyaninov, M.; Sobornova, V.; Dyshin, A.; Kiselev, M. Does DMSO affect the conformational changes of drug molecules in supercritical CO2 Media?. Journal of Molecular Liquids 2023, 384, 122230. doi:10.1016/j.molliq.2023.122230
• Khodov, I. A.; Belov, K. V.; Huster, D.; Scheidt, H. A. Conformational State of Fenamates at the Membrane Interface: A MAS NOESY Study. Membranes 2023, 13, 607. doi:10.3390/membranes13060607
• Wieske, L. H. E.; Peintner, S.; Erdélyi, M. Ensemble determination by NMR data deconvolution. Nature reviews. Chemistry 2023, 7, 511–524. doi:10.1038/s41570-023-00494-x
• Dewis, L. I.; Rudrakshula, M.; Williams, C.; Chiarparin, E.; Myers, E. L.; Butts, C. P.; Aggarwal, V. K. Conformationally Controlled sp3‐Hydrocarbon‐Based α‐Helix Mimetics. Angewandte Chemie 2023, 135. doi:10.1002/ange.202301209
• Dewis, L. I.; Rudrakshula, M.; Williams, C.; Chiarparin, E.; Myers, E. L.; Butts, C. P.; Aggarwal, V. K. Conformationally Controlled sp3 -Hydrocarbon-Based α-Helix Mimetics. Angewandte Chemie (International ed. in English) 2023, 62, e202301209. doi:10.1002/anie.202301209
• Murakami, H. A.; Uslan, C.; Haase, A. A.; Koehn, J. T.; Vieira, A. P.; Gaebler, D. J.; Hagan, J.; Beuning, C. N.; Proschogo, N.; Levina, A.; Lay, P. A.; Crans, D. C. Vanadium Chloro-Substituted Schiff Base Catecholate Complexes are Reducible, Lipophilic, Water Stable, and Have Anticancer Activities. Inorganic chemistry 2022, 61, 20757–20773. doi:10.1021/acs.inorgchem.2c02557
• Belov, K. V.; Batista de Carvalho, L. A. E.; Dyshin, A. A.; Efimov, S. V.; Khodov, I. A. The Role of Hidden Conformers in Determination of Conformational Preferences of Mefenamic Acid by NOESY Spectroscopy. Pharmaceutics 2022, 14, 2276. doi:10.3390/pharmaceutics14112276
• Kumar, D.; Krishnan, Y.; Paranjothy, M.; Pal, S. Determination of inclusion geometry of cyclodextrin host-guest complexes: Applicability of 1D selective NMR methods. Journal of Magnetic Resonance Open 2022, 10-11, 100053. doi:10.1016/j.jmro.2022.100053

Explore citations to this article at