Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

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

Request Changes to record.

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:
DateEvent
9 October 2008Published
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 View Item
twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us