Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical [superscript 17] O NMR
Author(s)
Craigen, Kimberley N.; Wren, John E. C.; Kroeker, Scott; Michaelis, Vladimir K.; Keeler, Eric George; Ong, Ta-Chung; Penzel, Susanne; Griffin, Robert Guy; ... Show more Show less
DownloadGriffin_Structural insights.pdf (792.7Kb)
PUBLISHER_POLICY
Publisher Policy
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Terms of use
Metadata
Show full item recordAbstract
We demonstrate here that the [superscript 17]O NMR properties of bound water in a series of amino acids and dipeptides can be determined with a combination of nonspinning and magic-angle spinning experiments using a range of magnetic field strengths from 9.4 to 21.1 T. Furthermore, we propose a [superscript 17]O chemical shift fingerprint region for bound water molecules in biological solids that is well outside the previously determined ranges for carbonyl, carboxylic, and hydroxyl oxygens, thereby offering the ability to resolve multiple [superscript 17]O environments using rapid one-dimensional NMR techniques. Finally, we compare our experimental data against quantum chemical calculations using GIPAW and hybrid-DFT, finding intriguing discrepancies between the electric field gradients calculated from structures determined by X-ray and neutron diffraction.
Date issued
2015-05Department
Massachusetts Institute of Technology. Department of ChemistryJournal
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Citation
Michaelis, Vladimir K., Eric G. Keeler, Ta-Chung Ong, Kimberley N. Craigen, Susanne Penzel, John E. C. Wren, Scott Kroeker, and Robert G. Griffin. "Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical [superscript 17] O NMR." The Journal of Physical Chemistry B 119 (25) (2015): pp. 8024-8036. ©2015.
Version: Author's final manuscript
ISSN
1520-6106
1520-5207