Pub Date : 2026-02-09DOI: 10.1016/j.pnmrs.2026.101598
Benno Meier
Dissolution-Dynamic Nuclear Polarization (D-DNP) addresses the most pressing issue of nuclear magnetic resonance spectroscopy - low sensitivity. In D-DNP the analyte is mixed with a radical in a glass-forming matrix. This substrate is frozen and kept at low temperature (<100 K) and a magnetic field of several Tesla. By using microwave irradiation, polarization is transferred from electron spins to nuclear spins. The substrate is then liquefied, and the liquid-state signal of the nuclear spins is observed in a high-resolution nuclear magnetic resonance (NMR) magnet or a magnetic resonance imaging scanner. The D-DNP technique has enabled spectacular experiments, such as the in vivo observation of human metabolism. However, unlike other sensitivity enhancement methodologies, such as cryoprobes or magic angle spinning (MAS) DNP, D-DNP is not applied broadly in NMR spectroscopy at present. Here, we describe (i) the gains of an ideal D-DNP experiment for NMR spectroscopy, and contrast them with the real implementations of the D-DNP experiment available today, with a focus on applications in spectroscopy. We review principles of (ii) the dynamic nuclear polarization step and (iii) the sample transfer. We argue (iv) that stringent automation is essential for broader adaptation of the D-DNP experiment.
{"title":"The Dissolution-Dynamic Nuclear Polarization experiment","authors":"Benno Meier","doi":"10.1016/j.pnmrs.2026.101598","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2026.101598","url":null,"abstract":"Dissolution-Dynamic Nuclear Polarization (D-DNP) addresses the most pressing issue of nuclear magnetic resonance spectroscopy - low sensitivity. In D-DNP the analyte is mixed with a radical in a glass-forming matrix. This substrate is frozen and kept at low temperature (<100 K) and a magnetic field of several Tesla. By using microwave irradiation, polarization is transferred from electron spins to nuclear spins. The substrate is then liquefied, and the liquid-state signal of the nuclear spins is observed in a high-resolution nuclear magnetic resonance (NMR) magnet or a magnetic resonance imaging scanner. The D-DNP technique has enabled spectacular experiments, such as the <ce:italic>in vivo</ce:italic> observation of human metabolism. However, unlike other sensitivity enhancement methodologies, such as cryoprobes or magic angle spinning (MAS) DNP, D-DNP is not applied broadly in NMR spectroscopy at present. Here, we describe (i) the gains of an ideal D-DNP experiment for NMR spectroscopy, and contrast them with the real implementations of the D-DNP experiment available today, with a focus on applications in spectroscopy. We review principles of (ii) the dynamic nuclear polarization step and (iii) the sample transfer. We argue (iv) that stringent automation is essential for broader adaptation of the D-DNP experiment.","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"34 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146146466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-31DOI: 10.1016/j.pnmrs.2026.101597
Jonathan Dickerhoff, Danzhou Yang
{"title":"NMR structure study of DNA G-quadruplexes and ligand complexes","authors":"Jonathan Dickerhoff, Danzhou Yang","doi":"10.1016/j.pnmrs.2026.101597","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2026.101597","url":null,"abstract":"","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"93 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146095614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-21DOI: 10.1016/j.pnmrs.2026.101595
James Tolchard, Tanguy Le Marchand, Ruud L.E.G. Aspers, Gyula Batta, Burkhard Bechinger, Ulrika Brath, Styliani A. Chasapi, Ana Čikoš, Kornél Ecsedi, Adrien Favier, Ana Sofia D. Ferreira, Radovan Fiala, Panagiota D. Georgiopoulou, Jennifer S. Gómez, Kristaps Jaudzems, Göran Karlsson, Arno P.M. Kentgens, Sander F.H. Lambregts, Francesca Morelli, Frans A.A. Mulder, Sivanandam V. Natarajan, Cecilia Persson, Roberta Pierattelli, Miquel Pons, Jesus Raya, Christina Redfield, Vilko Smrečki, Georgios A. Spyroulias, Julien Trébosc, Alicia Vallet, Carine van Heijenoort, Hugo van Ingen, Thomas Vosegaard, Julia Wirmer-Bartoschek, Harald Schwalbe, Anne Lesage, Guido Pintacuda
{"title":"Moving NMR infrastructures to remote access capabilities","authors":"James Tolchard, Tanguy Le Marchand, Ruud L.E.G. Aspers, Gyula Batta, Burkhard Bechinger, Ulrika Brath, Styliani A. Chasapi, Ana Čikoš, Kornél Ecsedi, Adrien Favier, Ana Sofia D. Ferreira, Radovan Fiala, Panagiota D. Georgiopoulou, Jennifer S. Gómez, Kristaps Jaudzems, Göran Karlsson, Arno P.M. Kentgens, Sander F.H. Lambregts, Francesca Morelli, Frans A.A. Mulder, Sivanandam V. Natarajan, Cecilia Persson, Roberta Pierattelli, Miquel Pons, Jesus Raya, Christina Redfield, Vilko Smrečki, Georgios A. Spyroulias, Julien Trébosc, Alicia Vallet, Carine van Heijenoort, Hugo van Ingen, Thomas Vosegaard, Julia Wirmer-Bartoschek, Harald Schwalbe, Anne Lesage, Guido Pintacuda","doi":"10.1016/j.pnmrs.2026.101595","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2026.101595","url":null,"abstract":"","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"38 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146014437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-17DOI: 10.1016/j.pnmrs.2026.101596
Shenggen Yao, David W. Keizer, William S. Price
{"title":"Band-selective excitation short transient 1H PGSE NMR","authors":"Shenggen Yao, David W. Keizer, William S. Price","doi":"10.1016/j.pnmrs.2026.101596","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2026.101596","url":null,"abstract":"","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"63 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2026-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145995381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Quadrupolar nuclei with half-integer spin, which represent 66 % of the NMR-active isotopes, are present in a wide range of materials with applications in various fields, including heterogeneous catalysis, optoelectronics and energy. The solid-state NMR spectra of these isotopes are affected by quadrupolar interactions, which provide unique information on the local environment of these nuclei, in addition to their chemical shifts. These anisotropic interactions, which are generally larger than other internal spin interactions, split and broaden the NMR transitions, which reduce the sensitivity for the detection of these isotopes. In addition, the large dimensions of their density matrices and the numerous NMR transitions complicate the spin dynamics and can reduce the efficiency of coherence transfers, such as cross-polarization under magic-angle spinning (CPMAS), which is widely employed to boost the sensitivity for the detection of spin-1/2 isotopes. In the last decade, sensitivity gains provided by dynamic nuclear polarization (DNP) have been exploited to detect half-integer quadrupolar nuclei in solids. This review discusses the advantages and limitations of the different DNP-NMR techniques that have been proposed for the detection of these isotopes, including direct excitation and CPMAS, and two more recently introduced methods called PRESTO (Phase-shifted Recoupling Effects by Smooth Transfer of Order) and D-RINEPT (Dipolar-mediated Refocusing Insensitive Nuclei Enhanced by Polarization Transfer). We also show how these techniques can be applied to obtain new insights on the structure of materials, notably of their surfaces, and hence, contribute to extend the range of applications of the surface-enhanced NMR spectroscopy (DNP-SENS).
{"title":"DNP-enhanced NMR of half-integer quadrupolar nuclei in solids","authors":"Hiroki Nagashima , Julien Trébosc , Olivier Lafon , Jean-Paul Amoureux","doi":"10.1016/j.pnmrs.2025.101585","DOIUrl":"10.1016/j.pnmrs.2025.101585","url":null,"abstract":"<div><div>Quadrupolar nuclei with half-integer spin, which represent 66 % of the NMR-active isotopes, are present in a wide range of materials with applications in various fields, including heterogeneous catalysis, optoelectronics and energy. The solid-state NMR spectra of these isotopes are affected by quadrupolar interactions, which provide unique information on the local environment of these nuclei, in addition to their chemical shifts. These anisotropic interactions, which are generally larger than other internal spin interactions, split and broaden the NMR transitions, which reduce the sensitivity for the detection of these isotopes. In addition, the large dimensions of their density matrices and the numerous NMR transitions complicate the spin dynamics and can reduce the efficiency of coherence transfers, such as cross-polarization under magic-angle spinning (CPMAS), which is widely employed to boost the sensitivity for the detection of spin-1/2 isotopes. In the last decade, sensitivity gains provided by dynamic nuclear polarization (DNP) have been exploited to detect half-integer quadrupolar nuclei in solids. This review discusses the advantages and limitations of the different DNP-NMR techniques that have been proposed for the detection of these isotopes, including direct excitation and CPMAS, and two more recently introduced methods called PRESTO (Phase-shifted Recoupling Effects by Smooth Transfer of Order) and <em>D</em>-RINEPT (Dipolar-mediated Refocusing Insensitive Nuclei Enhanced by Polarization Transfer). We also show how these techniques can be applied to obtain new insights on the structure of materials, notably of their surfaces, and hence, contribute to extend the range of applications of the surface-enhanced NMR spectroscopy (DNP-SENS).</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"152 ","pages":"Article 101585"},"PeriodicalIF":8.2,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145614098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-25DOI: 10.1016/j.pnmrs.2025.101586
Zeba Qadri , Kaustubh R. Mote , Perunthiruthy K. Madhu , Asif Equbal
<div><div>The successful application of solid-state nuclear magnetic resonance (ssNMR) spectroscopy to structural studies of biological macromolecules requires high spectral resolution. In the presence of abundant <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H spins, the spectral resolution in <span><math><msup><mrow></mrow><mrow><mn>13</mn></mrow></msup></math></span>C or <span><math><msup><mrow></mrow><mrow><mn>15</mn></mrow></msup></math></span>N chemical-shift encoding experiments depends critically on efficient heteronuclear spin decoupling at a given magnetic field and spinning frequency. Heteronuclear line widths are primarily influenced by heterogeneous broadening, exhibiting minimal dependence on field strength and MAS frequency (<span><math><msub><mrow><mi>ν</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>), provided optimal heteronuclear decoupling is applied. Decoupling schemes aim to minimize the effects of heteronuclear dipole–dipole coupling between <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H and other observed spins. Initial decoupling approaches included, continuous-wave (CW) decoupling schemes proposed by Bloom and Shoolery in 1955, and followed by various methods in the 1990’s, including two-pulse phase-modulated (TPPM) and X-inverse-X (XiX) decoupling. Nevertheless, these schemes demonstrate limited tolerance to deviations from optimal parameters and their optimization with biomolecular samples is often time-intensive or even practically unattainable. More recent advancements include non-rotor-synchronized refocused continuous-wave (<span><math><mi>r</mi></math></span>CW) decoupling methods, which offer significant improvements over other methods. The robustness of <span><math><mi>r</mi></math></span>CW decoupling to variations in radio-frequency (RF) field amplitude (nutation frequency), offset, and MAS frequency is crucial for high-resolution spectra from insensitive samples. A phase-alternated refocused continuous-wave decoupling method (<span><math><mi>r</mi></math></span>CW<span><math><msup><mrow></mrow><mrow><mi>A</mi><mi>p</mi><mi>A</mi></mrow></msup></math></span>) provides even better resolution, simplicity in setup, and robustness. This improvement is largely due to more effective cancellation of residual heteronuclear, <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H<span><math><mo>−</mo></math></span> <span><math><msup><mrow></mrow><mrow><mn>13</mn></mrow></msup></math></span>C, dipole–dipole coupling interactions which are influenced by homonuclear, <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H<span><math><mo>−</mo></math></span> <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H, dipole–dipole couplings under RF irradiation. This review highlights key decoupling methods, with a focus on <span><math><mi>r</mi></math></span>CW and its variants. It presents experi
{"title":"Enhancing spin coherence times in solid-state NMR using tailored heteronuclear spin decoupling","authors":"Zeba Qadri , Kaustubh R. Mote , Perunthiruthy K. Madhu , Asif Equbal","doi":"10.1016/j.pnmrs.2025.101586","DOIUrl":"10.1016/j.pnmrs.2025.101586","url":null,"abstract":"<div><div>The successful application of solid-state nuclear magnetic resonance (ssNMR) spectroscopy to structural studies of biological macromolecules requires high spectral resolution. In the presence of abundant <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H spins, the spectral resolution in <span><math><msup><mrow></mrow><mrow><mn>13</mn></mrow></msup></math></span>C or <span><math><msup><mrow></mrow><mrow><mn>15</mn></mrow></msup></math></span>N chemical-shift encoding experiments depends critically on efficient heteronuclear spin decoupling at a given magnetic field and spinning frequency. Heteronuclear line widths are primarily influenced by heterogeneous broadening, exhibiting minimal dependence on field strength and MAS frequency (<span><math><msub><mrow><mi>ν</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>), provided optimal heteronuclear decoupling is applied. Decoupling schemes aim to minimize the effects of heteronuclear dipole–dipole coupling between <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H and other observed spins. Initial decoupling approaches included, continuous-wave (CW) decoupling schemes proposed by Bloom and Shoolery in 1955, and followed by various methods in the 1990’s, including two-pulse phase-modulated (TPPM) and X-inverse-X (XiX) decoupling. Nevertheless, these schemes demonstrate limited tolerance to deviations from optimal parameters and their optimization with biomolecular samples is often time-intensive or even practically unattainable. More recent advancements include non-rotor-synchronized refocused continuous-wave (<span><math><mi>r</mi></math></span>CW) decoupling methods, which offer significant improvements over other methods. The robustness of <span><math><mi>r</mi></math></span>CW decoupling to variations in radio-frequency (RF) field amplitude (nutation frequency), offset, and MAS frequency is crucial for high-resolution spectra from insensitive samples. A phase-alternated refocused continuous-wave decoupling method (<span><math><mi>r</mi></math></span>CW<span><math><msup><mrow></mrow><mrow><mi>A</mi><mi>p</mi><mi>A</mi></mrow></msup></math></span>) provides even better resolution, simplicity in setup, and robustness. This improvement is largely due to more effective cancellation of residual heteronuclear, <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H<span><math><mo>−</mo></math></span> <span><math><msup><mrow></mrow><mrow><mn>13</mn></mrow></msup></math></span>C, dipole–dipole coupling interactions which are influenced by homonuclear, <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H<span><math><mo>−</mo></math></span> <span><math><msup><mrow></mrow><mrow><mn>1</mn></mrow></msup></math></span>H, dipole–dipole couplings under RF irradiation. This review highlights key decoupling methods, with a focus on <span><math><mi>r</mi></math></span>CW and its variants. It presents experi","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"152 ","pages":"Article 101586"},"PeriodicalIF":8.2,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145592958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.pnmrs.2025.101584
{"title":"Dr. James Feeney (1936–2025)","authors":"","doi":"10.1016/j.pnmrs.2025.101584","DOIUrl":"10.1016/j.pnmrs.2025.101584","url":null,"abstract":"","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"150 ","pages":"Article 101584"},"PeriodicalIF":8.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-12DOI: 10.1016/j.pnmrs.2025.101576
J.W. Emsley
The molecules in nematic liquid crystal phases move rapidly but not randomly producing partial molecular orientation described by sets of order parameters. The molecules of pure liquid crystals are flexible by virtue of bond rotational motion, which has a profound effect on the properties of the liquid crystal phase. NMR spectroscopy can study these phenomena by 1H, 2H and 13C resonances in the nematic and paranematic phases.
{"title":"The structure and orientational order of molecules in nematic liquid crystal phases","authors":"J.W. Emsley","doi":"10.1016/j.pnmrs.2025.101576","DOIUrl":"10.1016/j.pnmrs.2025.101576","url":null,"abstract":"<div><div>The molecules in nematic liquid crystal phases move rapidly but not randomly producing partial molecular orientation described by sets of order parameters. The molecules of pure liquid crystals are flexible by virtue of bond rotational motion, which has a profound effect on the properties of the liquid crystal phase. NMR spectroscopy can study these phenomena by <sup>1</sup>H, <sup>2</sup>H and <sup>13</sup>C resonances in the nematic and paranematic phases.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"150 ","pages":"Article 101576"},"PeriodicalIF":8.2,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144621885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-07DOI: 10.1016/j.pnmrs.2025.101577
Tessa Bolognesi, Marco Schiavina, Isabella C. Felli, Roberta Pierattelli
Studying multidomain proteins, especially those combining well-folded domains with intrinsically disordered regions (IDRs), requires specific Nuclear Magnetic Resonance (NMR) techniques to address their structural complexity. To illustrate this, we focus here on the nucleocapsid protein from SARS-CoV-2, which includes both structured and disordered regions. We applied a suite of NMR methods, combining ARTINA software for automatic assignment and structure modelling with multi-receiver experiments that simultaneously capture signals from different nuclear spins, increasing both data quality and acquisition efficiency. Studies of signal temperature-dependence, heteronuclear relaxation and secondary structure propensity (SSP) analysis, as well as experiments employing either 1H or 13C detection to achieve simultaneous snapshots of globular and disordered regions, were used to analyse both the isolated N-terminal domain (NTD) and a construct (NTR) comprising the NTD and two flanking highly disordered regions (IDR1, IDR2). This comprehensive approach allowed us to characterize the NTD's structure and to evaluate how the IDRs affect the overall conformation and dynamics, as well as the interaction with RNA. The findings underscore the importance of applying such a combination of tailored NMR techniques for effectively studying multidomain proteins with heterogeneous structural and dynamic properties.
{"title":"NMR insights on multidomain proteins: the case of the SARS-CoV-2 nucleoprotein","authors":"Tessa Bolognesi, Marco Schiavina, Isabella C. Felli, Roberta Pierattelli","doi":"10.1016/j.pnmrs.2025.101577","DOIUrl":"10.1016/j.pnmrs.2025.101577","url":null,"abstract":"<div><div>Studying multidomain proteins, especially those combining well-folded domains with intrinsically disordered regions (IDRs), requires specific Nuclear Magnetic Resonance (NMR) techniques to address their structural complexity. To illustrate this, we focus here on the nucleocapsid protein from SARS-CoV-2, which includes both structured and disordered regions. We applied a suite of NMR methods, combining ARTINA software for automatic assignment and structure modelling with multi-receiver experiments that simultaneously capture signals from different nuclear spins, increasing both data quality and acquisition efficiency. Studies of signal temperature-dependence, heteronuclear relaxation and secondary structure propensity (SSP) analysis, as well as experiments employing either <sup>1</sup>H or <sup>13</sup>C detection to achieve simultaneous snapshots of globular and disordered regions, were used to analyse both the isolated N-terminal domain (NTD) and a construct (NTR) comprising the NTD and two flanking highly disordered regions (IDR1, IDR2). This comprehensive approach allowed us to characterize the NTD's structure and to evaluate how the IDRs affect the overall conformation and dynamics, as well as the interaction with RNA. The findings underscore the importance of applying such a combination of tailored NMR techniques for effectively studying multidomain proteins with heterogeneous structural and dynamic properties.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"148 ","pages":"Article 101577"},"PeriodicalIF":8.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144621918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-01DOI: 10.1016/j.pnmrs.2025.101575
Piotr Klukowski , Roland Riek , Peter Güntert
NMR spectroscopy is a versatile technique for studies of molecular structures, dynamic processes, and intermolecular interactions across a broad range of systems, including small molecules, macromolecules, biomolecular assemblies, and materials in both solution and solid-state environments. As the complexity of NMR studies continues to pose challenges for practitioners, the integration of machine learning is recognized as a promising research direction for improving data acquisition, processing, and analysis. Here, we summarize recent findings in this area, highlighting common applications such as signal detection, chemical shift assignment, structure determination, chemical shift prediction, non-uniform sampling reconstruction, and denoising. For each of these applications, we discuss machine learning methods, design choices, and key publicly available data repositories. We conclude by identifying major trends and emerging directions at the intersection of machine learning and NMR spectroscopy that could help advance research in the field.
{"title":"Machine learning in NMR spectroscopy","authors":"Piotr Klukowski , Roland Riek , Peter Güntert","doi":"10.1016/j.pnmrs.2025.101575","DOIUrl":"10.1016/j.pnmrs.2025.101575","url":null,"abstract":"<div><div>NMR spectroscopy is a versatile technique for studies of molecular structures, dynamic processes, and intermolecular interactions across a broad range of systems, including small molecules, macromolecules, biomolecular assemblies, and materials in both solution and solid-state environments. As the complexity of NMR studies continues to pose challenges for practitioners, the integration of machine learning is recognized as a promising research direction for improving data acquisition, processing, and analysis. Here, we summarize recent findings in this area, highlighting common applications such as signal detection, chemical shift assignment, structure determination, chemical shift prediction, non-uniform sampling reconstruction, and denoising. For each of these applications, we discuss machine learning methods, design choices, and key publicly available data repositories. We conclude by identifying major trends and emerging directions at the intersection of machine learning and NMR spectroscopy that could help advance research in the field.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"148 ","pages":"Article 101575"},"PeriodicalIF":7.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144565899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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