Positional Variance in NMR Crystallography.
We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and computational chemical shift uncertainties. In th...
| Publicado en: | Journal of the American Chemical Society Vol. 139; no. 7; pp. 2573 - 2577 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
2/22/2017
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=123637682&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 123637682 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/22/2017 vid: 139 iid: 7 pid: 997 pub: American Chemical Society artinfo: ui: 123637682 10.1021/jacs.6b12705 ppf: 2573 ppct: 4 formats: tig: atl: Positional Variance in NMR Crystallography. aug: au: Hofstetter, Albert Emsley, Lyndon affil: Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland su: Analysis of variance Nuclear magnetic resonance Density functional theory Crystallography Molecular dynamics Isotropy subgroups sug: subj: Analysis of variance Nuclear magnetic resonance Density functional theory Crystallography Molecular dynamics Isotropy subgroups ab: We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and computational chemical shift uncertainties. In this manner we find the average positional accuracy as well as the isotropic and anisotropic positional accuracy associated with each atom in a crystal structure determined by NMR crystallography. The approach is demonstrated on the crystal structures of cocaine, flutamide, flufenamic acid, the K salt of penicillin G, and form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid (AZD8329). We find that, for the crystal structure of cocaine, the uncertainty corresponds to a positional RMSD of 0.17 Å. This is a factor of 2.5 less than for single-crystal X-ray-diffraction-based structure determination. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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