The Library
An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins
Tools
Tools
Tools
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 ISSN 1089-5639.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
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 | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
||||
| Divisions: | Administration > University Executive Office Faculty of Science, Engineering and Medicine > Science > Physics |
||||
| 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: |
|
||||
| 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) |
Data sourced from Thomson Reuters' Web of Knowledge
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
