Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 117, Issue 7, Pages 2045-2052Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp310863c
Keywords
-
Categories
Funding
- NIH NIGMS [R21GM096156]
- US National Science Foundation (NSF Career Award) [CHE-0918817]
- NSF
Ask authors/readers for more resources
The development of methods for predicting NMR chemical shifts with high accuracy and speed is increasingly allowing use of these abundant, readily accessible measurements in determining the structure and dynamics of proteins. For nucleic acids, however, despite the availability of semiempirical methods for predicting H-1 chemical shifts, their use in determining the structure and dynamics has not yet been examined. Here, we show that H-1 chemical shifts offer powerful restraints for RNA structure determination, allowing discrimination of native structure from non-native states to within 2-4 angstrom, and <3 angstrom when highly flexible residues are ignored. Theoretical simulations shows that although H-1 chemical shifts can provide valuable information for constructing RNA dynamic ensembles, large uncertainties in the chemical shift predictions and inherent degeneracies lead to higher uncertainties as compared to residual dipolar couplings.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available