Journal of magnetic resonance最新文献

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Cross polarization stability in multidimensional NMR spectroscopy of biological solids 生物固体多维核磁共振光谱中的交叉极化稳定性。
IF 2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-23 DOI: 10.1016/j.jmr.2024.107724
Benjamin D. Harding , Alexander M. Barclay , Dennis W. Piehl , Ashley Hiett , Owen A. Warmuth , Ruixian Han , Katherine Henzler-Wildman , Chad M. Rienstra
{"title":"Cross polarization stability in multidimensional NMR spectroscopy of biological solids","authors":"Benjamin D. Harding ,&nbsp;Alexander M. Barclay ,&nbsp;Dennis W. Piehl ,&nbsp;Ashley Hiett ,&nbsp;Owen A. Warmuth ,&nbsp;Ruixian Han ,&nbsp;Katherine Henzler-Wildman ,&nbsp;Chad M. Rienstra","doi":"10.1016/j.jmr.2024.107724","DOIUrl":"10.1016/j.jmr.2024.107724","url":null,"abstract":"<div><p>Magic-angle spinning (MAS) solid-state nuclear magnetic resonance (SSNMR) spectroscopy is a powerful and versatile technique for probing structure and dynamics in large, insoluble biological systems at atomic resolution. With many recent advances in instrumentation and polarization methods, technology development in SSNMR remains an active area of research and presents opportunities to further improve data collection, processing, and analysis of samples with low sensitivity and complex tertiary and quaternary structures. SSNMR spectra are often collected as multidimensional data, requiring stable experimental conditions to minimize signal fluctuations (t<sub>1</sub> noise). In this work, we examine the factors adversely affecting signal stability as well as strategies used to mitigate them, considering laboratory environmental requirements, configuration of amplifiers, and pulse sequence parameter selection. We show that Thermopad® temperature variable attenuators (TVAs) can partially compensate for the changes in amplifier output power as a function of temperature and thereby ameliorate one significant source of instability for some spectrometers and pulse sequences. We also consider the selection of tangent ramped cross polarization (CP) waveform shapes, to balance the requirements of sensitivity and instrumental stability. These findings collectively enable improved stability and overall performance for CP-based multidimensional spectra of microcrystalline, membrane, and fibrous proteins performed at multiple magnetic field strengths.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2024-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141592447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solid-State NMR 13C sensitivity at high magnetic field 固态 NMR 13C 在高磁场下的灵敏度。
IF 2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-18 DOI: 10.1016/j.jmr.2024.107709
Ruixian Han , Collin G. Borcik , Songlin Wang , Owen A. Warmuth , Kevin Geohring , Charles Mullen , Mario Incitti , John A. Stringer , Chad M. Rienstra
{"title":"Solid-State NMR 13C sensitivity at high magnetic field","authors":"Ruixian Han ,&nbsp;Collin G. Borcik ,&nbsp;Songlin Wang ,&nbsp;Owen A. Warmuth ,&nbsp;Kevin Geohring ,&nbsp;Charles Mullen ,&nbsp;Mario Incitti ,&nbsp;John A. Stringer ,&nbsp;Chad M. Rienstra","doi":"10.1016/j.jmr.2024.107709","DOIUrl":"10.1016/j.jmr.2024.107709","url":null,"abstract":"<div><p>Sensitivity is the foundation of every NMR experiment, and the signal-to-noise ratio (SNR) should increase with static (B<sub>0</sub>) magnetic field, by a proportionality that primarily depends on the design of the NMR probe and receiver. In the low B<sub>0</sub> field limit, where the coil geometry is much smaller than the wavelength of the NMR frequency, SNR can increase in proportion to B<sub>0</sub> to the power 7/4. For modern magic-angle spinning (MAS) probes, this approximation holds for rotor sizes up to 3.2 mm at 14.1 Tesla (T), corresponding to 600 MHz <sup>1</sup>H and 151 MHz <sup>13</sup>C Larmor frequencies. To obtain the anticipated benefit of larger coils and/or higher B<sub>0</sub> fields requires a quantitative understanding of the contributions to SNR, utilizing standard samples and protocols that reproduce SNR measurements with high accuracy and precision. Here, we present such a systematic and comprehensive study of <sup>13</sup>C SNR under MAS over the range of 14.1 to 21.1 T. We evaluate a range of probe designs utilizing 1.6, 2.5 and 3.2 mm rotors, including 24 different sets of measurements on 17 probe configurations using five spectrometers. We utilize N-acetyl valine as the primary standard and compare and contrast with other commonly used standard samples (adamantane, glycine, hexamethylbenzene, and 3-methylglutaric acid). These robust approaches and standard operating procedures provide an improved understanding of the contributions from probe efficiency, receiver noise figure, and B<sub>0</sub> dependence in a range of custom-designed and commercially available probes. We find that the optimal raw SNR is obtained with balanced 3.2 mm design at 17.6 T, that the best mass-limited SNR is achieved with a balanced 1.6 mm design at 21.1 T, and that the raw SNR at 21.1 T reaches diminishing returns with rotors larger than 2.5 mm.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141592449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
MISSTEC-S: A fast 1H pulse calibration from spectra simultaneously produced by a spin echo and a stimulated echo MISSTEC-S:利用自旋回波和受激回波同时产生的光谱进行快速 1H 脉冲校准
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-11 DOI: 10.1016/j.jmr.2024.107712
Margot Sanchez , Julien Pontabry , Gaëtan Assemat , Anthony Martinez , Serge Akoka
{"title":"MISSTEC-S: A fast 1H pulse calibration from spectra simultaneously produced by a spin echo and a stimulated echo","authors":"Margot Sanchez ,&nbsp;Julien Pontabry ,&nbsp;Gaëtan Assemat ,&nbsp;Anthony Martinez ,&nbsp;Serge Akoka","doi":"10.1016/j.jmr.2024.107712","DOIUrl":"https://doi.org/10.1016/j.jmr.2024.107712","url":null,"abstract":"<div><p>Radio-Frequency (RF) pulse calibration is an essential step in guaranteeing both optimum acquisition quality in multi-pulse NMR and accurate results in quantitative experiments. Most existing methods are based on a series of spectra for which the flip angle of one or more pulses is progressively incremented, implying a significant experiment time. In order to circumvent this drawback, we have previously proposed an approach based on the acquisition of a spin echo and a stimulated echo − the MISSTEC sequence − which requires only 8 s to determine the <span><math><mrow><msub><mrow><mi>PW</mi></mrow><mn>90</mn></msub></mrow></math></span>-<sup>1</sup>H, while it is several minutes in the case of the use of a nutation curve.</p><p>In this work, a new sequence for RF calibration is presented: MISSTEC-S. It is derived from the previously proposed MISSTEC sequence, but the observation of echoes in presence of magnetic field gradient is replaced by the observation of FIDs.</p><p>This modification allows both spectra to be phased, while imposing a strong constraint on the Mixing Time (TM). However, the relationship used to calculate the flip angle is only correct when TM is small enough to neglect longitudinal relaxation during this delay. In order to reduce TM, the first FID is truncated during acquisition and subsequently lengthened using points from the second FID. Results obtained with MISSTEC-S were compared to those obtained from a complete nutation curve and an excellent correlation was observed, although the experimental time to obtain the <span><math><mrow><msub><mrow><mi>PW</mi></mrow><mn>90</mn></msub></mrow></math></span> is dramatically reduced.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141328503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Active shimming for a 25 T NMR superconducting magnet by spectrum convergence method 利用频谱收敛法为 25 T NMR 超导磁体主动垫片。
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-10 DOI: 10.1016/j.jmr.2024.107711
Haoran Chen , Yaohui Wang , Wenchen Wang , Guyue Zhou , Pengfei Wu , Hongyi Qu , Jianhua Liu , Liang Li , Feng Liu
{"title":"Active shimming for a 25 T NMR superconducting magnet by spectrum convergence method","authors":"Haoran Chen ,&nbsp;Yaohui Wang ,&nbsp;Wenchen Wang ,&nbsp;Guyue Zhou ,&nbsp;Pengfei Wu ,&nbsp;Hongyi Qu ,&nbsp;Jianhua Liu ,&nbsp;Liang Li ,&nbsp;Feng Liu","doi":"10.1016/j.jmr.2024.107711","DOIUrl":"10.1016/j.jmr.2024.107711","url":null,"abstract":"<div><p>In the design of ultrahigh field nuclear magnetic resonance (NMR) superconducting magnets, it typically requires a high homogeneous magnetic field in the diameter of spherical volume (DSV) to obtain high spectrum resolution. However, shimming technique presents challenges due to the magnet bore space limitations, as accurate measurement of magnetic field distribution is very difficult, especially for customized micro-bore magnets. In this study, we introduced an active shimming method that utilized iterative adjustment of shim coil currents to improve the magnetic field homogeneity based on the full width at half maximum (FWHM) of the spectrum. The proposed method can determine the optimal set of currents for shim coils, effectively enhancing spatial field homogeneity by converging the FWHM. Experimental validation on a 25 T NMR superconducting magnet demonstrated the efficacy of the proposed method. Specifically, the active shimming method improved the field homogeneity of a 10 mm DSV from 7.09 ppm to 2.27 ppm with only four shim coils, providing a superior magnetic field environment for solid NMR and further magnetic resonance imaging (MRI) experiment. Furthermore, the proposed method can be promoted to more customized micro-bore magnets that require high magnetic field homogeneity.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141332765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparison of methods for the NMR measurement of motionally averaged dipolar couplings 核磁共振测量运动平均偶极耦合的方法比较
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-09 DOI: 10.1016/j.jmr.2024.107710
Scott A. Southern , Frédéric A. Perras
{"title":"Comparison of methods for the NMR measurement of motionally averaged dipolar couplings","authors":"Scott A. Southern ,&nbsp;Frédéric A. Perras","doi":"10.1016/j.jmr.2024.107710","DOIUrl":"10.1016/j.jmr.2024.107710","url":null,"abstract":"<div><p>Motionally averaged dipolar couplings are an important tool for understanding the complex dynamics of catalysts, polymers, and biomolecules. While there is a plethora of solid-state NMR pulse sequences available for their measurement, in can be difficult to gauge the methods’ strengths and weaknesses. In particular, there has not been a comprehensive comparison of their performance in natural abundance samples, where <sup>1</sup>H homonuclear dipolar couplings are important and the use of large MAS rotors may be required for sensitivity reasons. In this work, we directly compared some of the more common methods for measuring C–H dipolar couplings in natural abundance samples using L-alanine (L-Ala) and the <em>N</em>-formyl-L-methionyl-L-leucyl-L-phenylalanine (fMLF) tripeptide as model systems. We evaluated their performance in terms of accuracy, resolution, sensitivity, and ease of implementation. We found that, despite the presence of <sup>1</sup>H homonuclear dipolar interactions, all methods, with the exception of REDOR, were able to yield the reasonable dipolar coupling strengths for both mobile and static moieties. Of these methods, PDLF provides the most convenient workflow and precision at the expense of low sensitivity. In low-sensitivity cases, MAS-PISEMA and DIPSHIFT appear to be the better options.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141394083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
MAS NMR experiments of corynebacterial cell walls: Complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments 球菌细胞壁的 MAS NMR 实验:1H 和 CPMAS CryoProbe 增强 13C 检测实验的互补性
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-06 DOI: 10.1016/j.jmr.2024.107708
Alicia Vallet , Isabel Ayala , Barbara Perrone , Alia Hassan , Jean-Pierre Simorre , Catherine Bougault , Paul Schanda
{"title":"MAS NMR experiments of corynebacterial cell walls: Complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments","authors":"Alicia Vallet ,&nbsp;Isabel Ayala ,&nbsp;Barbara Perrone ,&nbsp;Alia Hassan ,&nbsp;Jean-Pierre Simorre ,&nbsp;Catherine Bougault ,&nbsp;Paul Schanda","doi":"10.1016/j.jmr.2024.107708","DOIUrl":"10.1016/j.jmr.2024.107708","url":null,"abstract":"<div><p>Bacterial cell walls are gigadalton-large cross-linked polymers with a wide range of motional amplitudes, including rather rigid as well as highly flexible parts. Magic-angle spinning NMR is a powerful method to obtain atomic-level information about intact cell walls. Here we investigate sensitivity and information content of different homonuclear <sup>13</sup>C<img><sup>13</sup>C and heteronuclear <sup>1</sup>H<img><sup>15</sup>N, <sup>1</sup>H<img><sup>13</sup>C and <sup>15</sup>N<img><sup>13</sup>C correlation experiments. We demonstrate that a CPMAS CryoProbe yields ca. 8-fold increased signal-to-noise over a room-temperature probe, or a ca. 3–4-fold larger per-mass sensitivity. The increased sensitivity allowed to obtain high-resolution spectra even on intact bacteria. Moreover, we compare resolution and sensitivity of <sup>1</sup>H MAS experiments obtained at 100 kHz vs. 55 kHz. Our study provides useful hints for choosing experiments to extract atomic-level details on cell-wall samples.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1090780724000922/pdfft?md5=80a76c4050d9dc251a1f625e0f15c7c5&pid=1-s2.0-S1090780724000922-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141393669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Multinuclear PFGSTE NMR description of 39K, 23Na, 7Li, and 1H specific activation energies governing diffusion in alkali nitrite solutions 多核 PFGSTE NMR 对 39K、23Na、7Li 和 1H 特定活化能在亚硝酸碱溶液中扩散的描述
IF 2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-03 DOI: 10.1016/j.jmr.2024.107707
Trent R. Graham , Ashley R. Kennedy , Robert G. Felsted , Roberto A. Colina-Ruiz , Emily T. Nienhuis , Jacob G. Reynolds , Carolyn I. Pearce
{"title":"Multinuclear PFGSTE NMR description of 39K, 23Na, 7Li, and 1H specific activation energies governing diffusion in alkali nitrite solutions","authors":"Trent R. Graham ,&nbsp;Ashley R. Kennedy ,&nbsp;Robert G. Felsted ,&nbsp;Roberto A. Colina-Ruiz ,&nbsp;Emily T. Nienhuis ,&nbsp;Jacob G. Reynolds ,&nbsp;Carolyn I. Pearce","doi":"10.1016/j.jmr.2024.107707","DOIUrl":"10.1016/j.jmr.2024.107707","url":null,"abstract":"<div><p>While pulsed field gradient stimulated echo nuclear magnetic resonance (PFGSTE NMR) spectroscopy has found widespread use in the quantification of self-diffusivity for many NMR-active nuclei, extending this technique to uncommon nuclei with unfavorable NMR properties remains an active area of research. Potassium-39 (<sup>39</sup>K) is an archetypical NMR nucleus exhibiting an unfavorable gyromagnetic ratio combined with a very low Larmor frequency. Despite these unfavorable properties, this work demonstrates that <sup>39</sup>K PFGSTE NMR experiments are possible in aqueous solutions of concentrated potassium nitrite. Analysis of the results indicates that <sup>39</sup>K NMR diffusometry is feasible when the nuclei exhibit spin–lattice and spin–spin relaxation coefficients on the order of 60–100 ms and 50–100 ms, respectively. The diffusivity of <sup>39</sup>K followed Arrhenius behavior, and comparative <sup>23</sup>Na, <sup>7</sup>Li, and <sup>1</sup>H PFGSTE NMR studies of equimolal sodium nitrite and lithium nitrite solutions led to correlations between the enthalpy of hydration with the activation energy governing self-diffusion of the cations and also of water. Realizing the feasibility of <sup>39</sup>K PFGSTE NMR spectroscopy has a widespread impact across energy sciences because potassium is a common alkali element in energy storage materials and other applications.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.0,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141276471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Increasing the accuracy of exchange parameters reporting on slow dynamics by performing CEST experiments with ‘high’ B1 fields 用 "高 "B1 场进行 CEST 实验,提高报告慢动力学交换参数的准确性
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-01 DOI: 10.1016/j.jmr.2024.107699
Nihar Pradeep Khandave , D. Flemming Hansen , Pramodh Vallurupalli
{"title":"Increasing the accuracy of exchange parameters reporting on slow dynamics by performing CEST experiments with ‘high’ B1 fields","authors":"Nihar Pradeep Khandave ,&nbsp;D. Flemming Hansen ,&nbsp;Pramodh Vallurupalli","doi":"10.1016/j.jmr.2024.107699","DOIUrl":"https://doi.org/10.1016/j.jmr.2024.107699","url":null,"abstract":"<div><p>Over the last decade chemical exchange saturation transfer (CEST) NMR methods have emerged as powerful tools to characterize biomolecular conformational dynamics occurring between a visible major state and ‘invisible’ minor states. The ability of the CEST experiment to detect these minor states, and provide precise exchange parameters, hinges on using appropriate <em>B</em><sub>1</sub> field strengths during the saturation period. Typically, a pair of <em>B</em><sub>1</sub> fields with <span><math><msub><mi>ω</mi><mn>1</mn></msub></math></span> (=<span><math><msub><mrow><mn>2</mn><mi>π</mi><mi>B</mi></mrow><mn>1</mn></msub></math></span>) values around the exchange rate <em>k</em><sub>ex</sub> are chosen. Here we show that the transverse relaxation rate of the minor state resonance (<span><math><msub><mi>R</mi><mrow><mn>2</mn><mo>,</mo><mi>B</mi></mrow></msub></math></span>) also plays a crucial role in determining the <em>B</em><sub>1</sub> fields that lead to the most informative datasets. Using <span><math><mrow><mi>K</mi><mo>=</mo><msup><mrow><mfenced><mrow><msub><mi>k</mi><mrow><mi>ex</mi></mrow></msub><mfenced><mrow><msub><mi>k</mi><mrow><mi>ex</mi></mrow></msub><mo>+</mo><msub><mi>R</mi><mrow><mn>2</mn><mo>,</mo><mi>B</mi></mrow></msub></mrow></mfenced></mrow></mfenced></mrow><mfrac><mn>1</mn><mn>2</mn></mfrac></msup></mrow></math></span> ≥ <em>k</em><sub>ex</sub>, to guide the choice of <em>B</em><sub>1</sub>, instead of <em>k</em><sub>ex</sub>, leads to data wherefrom substantially more accurate exchange parameters can be derived. The need for higher <em>B</em><sub>1</sub> fields, guided by <span><math><mi>K</mi></math></span>, is demonstrated by studying the conformational exchange in two mutants of the 71 residue FF domain with <span><math><msub><mi>k</mi><mrow><mi>e</mi><mi>x</mi></mrow></msub></math></span> ∼ 11 s<sup>−1</sup> and ∼ 72 s<sup>−1</sup>, respectively. In both cases analysis of CEST datasets recorded using <em>B</em><sub>1</sub> field values guided by <span><math><msub><mi>k</mi><mrow><mi>e</mi><mi>x</mi></mrow></msub></math></span> lead to imprecise exchange parameters, whereas using <em>B</em><sub>1</sub> values guided by <span><math><mi>K</mi></math></span> resulted in precise site-specific exchange parameters. The conclusions presented here will be valuable while using CEST to study slow processes at sites with large intrinsic relaxation rates, including carbonyl sites in small to medium sized proteins, amide <sup>15</sup>N sites in large proteins and when the minor state dips are broadened due to exchange among the minor states.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1090780724000831/pdfft?md5=1e8a4ef6faf55a2fa3ee506171f23eb9&pid=1-s2.0-S1090780724000831-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141289835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dissipative dynamics of multiple-quantum NMR coherences in two-spin systems 双自旋系统中多量子 NMR 相干的耗散动力学。
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-06-01 DOI: 10.1016/j.jmr.2024.107706
Edward B. Fel’dman, Elena I. Kuznetsova, Ksenia V. Panicheva, Sergey G. Vasil’ev, Alexander I. Zenchuk
{"title":"Dissipative dynamics of multiple-quantum NMR coherences in two-spin systems","authors":"Edward B. Fel’dman,&nbsp;Elena I. Kuznetsova,&nbsp;Ksenia V. Panicheva,&nbsp;Sergey G. Vasil’ev,&nbsp;Alexander I. Zenchuk","doi":"10.1016/j.jmr.2024.107706","DOIUrl":"10.1016/j.jmr.2024.107706","url":null,"abstract":"<div><p>Multiple-quantum (MQ) NMR experiments were performed at a special orientation of a hambergite (Be<sub>2</sub>BO<sub>3</sub>OH) single crystal, which consists of alternating zigzag proton chains. At the chosen orientation, one of the dipolar coupling constants in the chain becomes zero and the system becomes a set of well-isolated dipolar coupled spin pairs. The relaxation of the spin pairs in the MQ NMR experiment was studied on the basis of the Lindblad equation. Fermi’s golden rule was used to investigate the relaxation mechanism. The agreement of the calculated relaxation time with the experimental value (125 μs) suggests that the dipole–dipole interactions with protons surrounding the pair are responsible for the relaxation of MQ coherences.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141187041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Breaking down walls: Continuous potential models for internal motions in NMR spin relaxation 打破围墙核磁共振自旋弛豫中内部运动的连续势模型
IF 2.2 3区 化学
Journal of magnetic resonance Pub Date : 2024-05-22 DOI: 10.1016/j.jmr.2024.107705
Arthur G. Palmer III
{"title":"Breaking down walls: Continuous potential models for internal motions in NMR spin relaxation","authors":"Arthur G. Palmer III","doi":"10.1016/j.jmr.2024.107705","DOIUrl":"10.1016/j.jmr.2024.107705","url":null,"abstract":"<div><p>Simple physical models for restricted diffusion in a potential, which provide important insights for NMR spin relaxation, usually are based on free diffusion within rigid boundaries or diffusion in relatively simple continuous potential energy surfaces. The diffusion-in-a-cone model is an example of the former and diffusion in an <span><math><mi>N</mi></math></span>-fold cosine potential is an example of the latter. The present work models restricted diffusion for arbitrary potential energy functions on the surface of a cone or a sphere, by expanding the potentials in Fourier or spherical harmonic series, respectively. The results exhibit simple relationships between generalized order parameters and effective correlation times, critical for analysis of experimental spin relaxation data, and illustrate the transition from diffusive-like to jump-like behavior in multi-well potentials.</p></div>","PeriodicalId":16267,"journal":{"name":"Journal of magnetic resonance","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141141366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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