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Concepts in Magnetic Resonance Part A最新文献

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NMR Concepts 核磁共振的概念
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-04-29 DOI: 10.1002/cmr.a.21433
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引用次数: 0
Application of 19F quantitative NMR to pharmaceutical analysis 19F定量核磁共振在药物分析中的应用
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-03-08 DOI: 10.1002/cmr.a.21422
Allison O. Mattes, David Russell, Evgeny Tishchenko, Yanzhou Liu, Robert H. Cichewicz, Sarah J. Robinson
{"title":"Application of 19F quantitative NMR to pharmaceutical analysis","authors":"Allison O. Mattes,&nbsp;David Russell,&nbsp;Evgeny Tishchenko,&nbsp;Yanzhou Liu,&nbsp;Robert H. Cichewicz,&nbsp;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}
引用次数: 13
Interview with David A. Case: On force fields, biomolecular modeling, and NMR 专访David A. Case:论力场、生物分子建模和核磁共振
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-02-01 DOI: 10.1002/cmr.a.21403
David A. Case, Nikolai R. Skrynnikov
{"title":"Interview with David A. Case: On force fields, biomolecular modeling, and NMR","authors":"David A. Case,&nbsp;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}
引用次数: 0
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 关于剩余偶极耦合对准张量的性质:模拟说明了剩余偶极耦合如何依赖于磁场的相对方向、对准相位的方向和键向量
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-22 DOI: 10.1002/cmr.a.21417
Chris P. Lepper, Martin A.K. Williams, Patrick J.B. Edwards
{"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,&nbsp;Martin A.K. Williams,&nbsp;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}
引用次数: 0
DVD Review DVD的评论
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-09 DOI: 10.1002/cmr.a.21406
{"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}
引用次数: 0
2017-2020 Editorial Board 2017-2020编辑委员会
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-09 DOI: 10.1002/cmr.a.21408
{"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}
引用次数: 0
NMR Concepts 核磁共振的概念
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-09 DOI: 10.1002/cmr.a.21407
{"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}
引用次数: 0
Anomalous proton spin‐lattice relaxation in organic compounds containing methyl groups 含甲基有机化合物中的异常质子自旋晶格弛豫
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-01 DOI: 10.1002/CMR.A.21471
L. Latanowicz, A. Timoszyk, J. Kozioł
{"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}
引用次数: 0
Simple eddy current compensation by additional gradient pulses 附加梯度脉冲的简单涡流补偿
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-01 DOI: 10.1002/CMR.A.21469
B. Niederländer, P. Blümler
{"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}
引用次数: 3
Calculation of Larmor precession frequency in magnetically heterogeneous media 磁非均质介质中拉莫尔进动频率的计算
IF 0.6 4区 化学
Concepts in Magnetic Resonance Part A Pub Date : 2018-01-01 DOI: 10.1002/CMR.A.21472
A. Ruh, V. Kiselev
{"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}
引用次数: 12
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