Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms
2007 | journal article. A publication with affiliation to the University of Göttingen.
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Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms
De Gortari, I.; Galvan, M.; Ireta, J.; Segall, M.; Pickard, C. J. & Payne, M. (2007)
The Journal of Physical Chemistry A, 111(50) pp. 13099-13105. DOI: https://doi.org/10.1021/jp0751817
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Details
- Authors
- De Gortari, Itzarn; Galvan, Marcelo; Ireta, Joel; Segall, Matthew; Pickard, Chris J.; Payne, Mike
- Abstract
- O-17, N-15, C-13, and H-1 NMR chemical shieldings are calculated using density functional theory to differentiate among the three primarily helical forms, 3(10), alpha, and pi in polyalanine peptides under periodic boundary conditions. This study suggests O-17 as the best observable, as it has been demonstrated to be sensitive to hydrogen bonding and highly affected by small changes in the polypeptide in helix conformations. This theoretical study seeks to characterize the subtle conformational differences of helical structures by NMR chemical shift observables which may lead to important questions in experimental structure determination on the basis of using chemical shifts to identify protein secondary structures.
- Issue Date
- 2007
- Status
- published
- Publisher
- Amer Chemical Soc
- Journal
- The Journal of Physical Chemistry A
- ISSN
- 1089-5639
