Document Detail


Utility of 1H NMR chemical shifts in determining RNA structure and dynamics.
MedLine Citation:
PMID:  23320790     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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 (1)H chemical shifts, their use in determining the structure and dynamics has not yet been examined. Here, we show that (1)H chemical shifts offer powerful restraints for RNA structure determination, allowing discrimination of native structure from non-native states to within 2-4 Å, and <3 Å when highly flexible residues are ignored. Theoretical simulations shows that although (1)H 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:
Aaron T Frank; Scott Horowitz; Ioan Andricioaei; Hashim M Al-Hashimi
Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.     Date:  2013-02-07
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  117     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-02-21     Completed Date:  2013-08-30     Revised Date:  2014-02-24    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  2045-52     Citation Subset:  IM    
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MeSH Terms
Descriptor/Qualifier:
Algorithms
Hydrogen / chemistry
Molecular Dynamics Simulation*
Nuclear Magnetic Resonance, Biomolecular
Nucleic Acid Conformation
RNA / chemistry*
Grant Support
ID/Acronym/Agency:
R21 GM096156/GM/NIGMS NIH HHS; R21GM096156/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
63231-63-0/RNA; 7YNJ3PO35Z/Hydrogen
Comments/Corrections

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