{"title":"NMR Concepts","authors":"","doi":"10.1002/cmr.a.21433","DOIUrl":"https://doi.org/10.1002/cmr.a.21433","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 5","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21433","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"109175465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Allison O. Mattes, David Russell, Evgeny Tishchenko, Yanzhou Liu, Robert H. Cichewicz, Sarah J. Robinson
The presence of fluorine in an active pharmaceutical ingredient (API) can impart important pharmacological attributes with regards to metabolism, stability, and selectivity. As such, nearly one-third of newly approved small molecule drugs contain at least one fluorine atom. 19F is 100% naturally abundant lending to virtually unimpeded detection of fluorine-containing molecules, even in complex mixtures. Despite these promising characteristics, the thorough evaluation of a method for 19F qNMR (quantitative NMR) has been lacking. Herein we present experimental methodology and optimized parameters for uniform quantitative sampling of fluorine-containing drugs and we compare results obtained using both gravimetric and absolute concentration methods for data reduction.
{"title":"Application of 19F quantitative NMR to pharmaceutical analysis","authors":"Allison O. Mattes, David Russell, Evgeny Tishchenko, Yanzhou Liu, Robert H. Cichewicz, Sarah J. Robinson","doi":"10.1002/cmr.a.21422","DOIUrl":"10.1002/cmr.a.21422","url":null,"abstract":"<p>The presence of fluorine in an active pharmaceutical ingredient (API) can impart important pharmacological attributes with regards to metabolism, stability, and selectivity. As such, nearly one-third of newly approved small molecule drugs contain at least one fluorine atom. <sup>19</sup>F is 100% naturally abundant lending to virtually unimpeded detection of fluorine-containing molecules, even in complex mixtures. Despite these promising characteristics, the thorough evaluation of a method for <sup>19</sup>F qNMR (quantitative NMR) has been lacking. Herein we present experimental methodology and optimized parameters for uniform quantitative sampling of fluorine-containing drugs and we compare results obtained using both gravimetric and absolute concentration methods for data reduction.</p>","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 5","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21422","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79477771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Prof. David Case is based in the Department of Chemistry and Chemical Biology at Rutgers University. In this interview he speaks about force field development and validation, predictive power of MD models, combining physics-based force fields with empirical scoring functions, MD modeling of disordered proteins and RNA, synergies between MD simulations and NMR measurements, and chemical shift calculations. The video of this interview is available on the YouTube site (URL https://www.youtube.com/watch?v=bumGM1CWA7Y).
David Case教授就职于罗格斯大学化学与化学生物学系。在这次采访中，他谈到了力场的发展和验证，MD模型的预测能力，将基于物理的力场与经验评分函数相结合，无序蛋白质和RNA的MD建模，MD模拟与核磁共振测量之间的协同作用，以及化学位移计算。这次采访的视频可以在YouTube网站(网址https://www.youtube.com/watch?v=bumGM1CWA7Y)上找到。
{"title":"Interview with David A. Case: On force fields, biomolecular modeling, and NMR","authors":"David A. Case, Nikolai R. Skrynnikov","doi":"10.1002/cmr.a.21403","DOIUrl":"10.1002/cmr.a.21403","url":null,"abstract":"<p>Prof. David Case is based in the Department of Chemistry and Chemical Biology at Rutgers University. In this interview he speaks about force field development and validation, predictive power of MD models, combining physics-based force fields with empirical scoring functions, MD modeling of disordered proteins and RNA, synergies between MD simulations and NMR measurements, and chemical shift calculations. The video of this interview is available on the YouTube site (URL https://www.youtube.com/watch?v=bumGM1CWA7Y).</p>","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 5","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21403","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76823850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chris P. Lepper, Martin A.K. Williams, Patrick J.B. Edwards
The measurement of residual dipolar couplings (RDCs) exhibited by samples prepared in suitable alignment media can help in the elucidation of macromolecular structures. For any dipolar interactions that are not averaged to zero by molecular reorientations RDCs provide information about the possible orientations of the averaged interactions to the magnetic field. As such they contain information about the permitted relative positions of different motionally averaged bond vectors. This situation is often induced using nematic liquid crystalline phases with which the macromolecule under study interacts. While a single set of RDC measurements does not produce unique solutions for the orientation of each bond, multiple independent RDC datasets can be combined to restrict each bond to two diametrically opposed orientations. Attempts to obtain such datasets have primarily focused on performing experiments with multiple alignment media that interact with the macromolecule of interest in a different way. Other work has attempted to control the orientation of the media itself relative to that of the magnetic field. The latter has been explored using pre-formed gels and might also be potentially realized using the application of different external fields during signal acquisition. This article seeks to clarify which approaches might generate independent RDC datasets and their utility in further restricting possible bond orientations using pictorial representations of simulated data.
{"title":"On the properties of residual dipolar coupling alignment tensors: Simulations illuminate how residual dipolar couplings depend on the relative orientations of the magnetic field, the director of the alignment phase and the bond vectors","authors":"Chris P. Lepper, Martin A.K. Williams, Patrick J.B. Edwards","doi":"10.1002/cmr.a.21417","DOIUrl":"10.1002/cmr.a.21417","url":null,"abstract":"<p>The measurement of residual dipolar couplings (RDCs) exhibited by samples prepared in suitable alignment media can help in the elucidation of macromolecular structures. For any dipolar interactions that are not averaged to zero by molecular reorientations RDCs provide information about the possible orientations of the averaged interactions to the magnetic field. As such they contain information about the permitted relative positions of different motionally averaged bond vectors. This situation is often induced using nematic liquid crystalline phases with which the macromolecule under study interacts. While a single set of RDC measurements does not produce unique solutions for the orientation of each bond, multiple <i>independent </i>RDC datasets can be combined to restrict each bond to two diametrically opposed orientations. Attempts to obtain such datasets have primarily focused on performing experiments with multiple alignment media that interact with the macromolecule of interest in a different way. Other work has attempted to control the orientation of the media itself relative to that of the magnetic field. The latter has been explored using pre-formed gels and might also be potentially realized using the application of different external fields during signal acquisition. This article seeks to clarify which approaches might generate <i>independent </i>RDC datasets and their utility in further restricting possible bond orientations using pictorial representations of simulated data.</p>","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 5","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21417","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75652443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"DVD Review","authors":"","doi":"10.1002/cmr.a.21406","DOIUrl":"https://doi.org/10.1002/cmr.a.21406","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 4","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21406","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"109166093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"2017-2020 Editorial Board","authors":"","doi":"10.1002/cmr.a.21408","DOIUrl":"https://doi.org/10.1002/cmr.a.21408","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 4","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21408","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"109166095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"NMR Concepts","authors":"","doi":"10.1002/cmr.a.21407","DOIUrl":"https://doi.org/10.1002/cmr.a.21407","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"45A 4","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/cmr.a.21407","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"109166094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Anomalous proton spin‐lattice relaxation in organic compounds containing methyl groups","authors":"L. Latanowicz, A. Timoszyk, J. Kozioł","doi":"10.1002/CMR.A.21471","DOIUrl":"https://doi.org/10.1002/CMR.A.21471","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"52 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91143426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Simple eddy current compensation by additional gradient pulses","authors":"B. Niederländer, P. Blümler","doi":"10.1002/CMR.A.21469","DOIUrl":"https://doi.org/10.1002/CMR.A.21469","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"118 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77475702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Calculation of Larmor precession frequency in magnetically heterogeneous media","authors":"A. Ruh, V. Kiselev","doi":"10.1002/CMR.A.21472","DOIUrl":"https://doi.org/10.1002/CMR.A.21472","url":null,"abstract":"","PeriodicalId":55216,"journal":{"name":"Concepts in Magnetic Resonance Part A","volume":"9 1","pages":""},"PeriodicalIF":0.6,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75510187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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