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An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins
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Wong, A. (Alan), Laurencin, Danielle, Wu, Gang, Dupree, Ray and Smith, Mark E. (2008) An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins. Journal of Physical Chemistry A, Volume 112 (Number 40). pp. 9807-9813. doi:10.1021/jp801015y
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Official URL: http://dx.doi.org/10.1021/jp801015y
Abstract
We have carried out an extensive ab initio quantum chemical (QC) Ca-43 NMR study on a series of Ca-O organic compounds and three different Ca-bound proteins and found that the HF/6-31G* level of function can reliably predict Ca-43 NMR interaction parameters (delta(iso) and chi(q)), especially for organic solids. This QC study finds correlations between Ca-O bond environment (mean distance and coordination number) and delta(iso)(Ca-43). Although relatively small values of chi(q)(Ca-43) are found for Ca-O organic compounds with a coordination number between 6 and 10, the QC shows that chi(q)(Ca-43) is sensitive to the Ca-O coordination geometry of the Ca2+ sites in metalloproteins-a potentially important observation. An application of such ab initio QC Ca-43 NMR studies is in characterizing the Ca-O bonding environment around target Ca2+ sites. As an example, we propose a new potential analytical approach using the absolute Ca-43 chemical shielding constant to investigate the hydration shell of Ca2+ in a dilute CaCl2 aqueous solution. Furthermore, by adopting a NMR methodology similar to that reported in Wong et al. Chem. Phys. Lett. 2006, 427, 201, natural abundance Ca-43 MAS NMR spectra of Ca(L-glutamate)(2)center dot 4H(2)O were recorded, and delta(iso)(Ca-43) and the quadrupolar parameter (P-q) were estimated to be 6.6 ppm and 0.8 MHz, respectively.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Administration > Vice Chancellor's Office Faculty of Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Metalloproteins, Complex compounds, Quantum chemistry, Calcium, Cations, Nuclear magnetic resonance | ||||
| Journal or Publication Title: | Journal of Physical Chemistry A | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1089-5639 | ||||
| Official Date: | 9 October 2008 | ||||
| Dates: |
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| Volume: | Volume 112 | ||||
| Number: | Number 40 | ||||
| Number of Pages: | 7 | ||||
| Page Range: | pp. 9807-9813 | ||||
| DOI: | 10.1021/jp801015y | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Biotechnology and Biological Sciences Research Council (Great Britain) (BBSRC), Engineering and Physical Sciences Research Council (EPSRC), Natural Sciences and Engineering Research Council of Canada (NSERC), Marie Curie Intra-European Fellowship (IEF), University of Warwick, Leverhulme Trust (LT) | ||||
| Grant number: | BB/C000471/1 (BBSRC) |
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