Calculation of 13C Chemical Shifts in RNA Nucleosides: Structure-13C Chemical Shift Relationships
نویسندگان
چکیده
منابع مشابه
Calculation of 13C chemical shifts in rna nucleosides: structure-13C chemical shift relationships.
Isotropic 13C chemical shifts of the ribose sugar in model RNA nucleosides are calculated using SCF and DFT-GIAO ab initio methods for different combinations of ribose sugar pucker, exocyclic torsion angle, and glycosidic torsion angle. Idealized conformations were obtained using structures that were fully optimized by ab initio DFT methods starting with averaged parameters from a collection of...
متن کاملDependence of 13C NMR chemical shifts on conformations of rna nucleosides and nucleotides.
Cross-polarization magic-angle spinning solid-state NMR spectroscopy has been used to investigate the dependence of (13)C sugar chemical shifts on specific conformational parameters of a variety of ribonucleotides and ribonucleosides. Solid-state NMR is a valuable tool for nucleoside and nucleotide structural studies since it provides the means to acquire spectra that correspond to single confo...
متن کاملA Simple and Fast Approach for Predicting 1H and 13C Chemical Shifts: Toward Chemical Shift-Guided Simulations of RNA
We introduce a simple and fast approach for predicting RNA chemical shifts from interatomic distances that performs with an accuracy similar to existing predictors and enables the first chemical shift-restrained simulations of RNA to be carried out. Our analysis demonstrates that the applied restraints can effectively guide conformational sampling toward regions of space that are more consisten...
متن کامل2H Isotope Effect on 13C Chemical Shifts of Nitro-Benzo-9-Crown-3
Deuterium substitution on two ortho-substituted-OCH2-fragments in Nitro-Benzo-9-Crown-3 induces low frequency shifts, positive mnDCj, in all 13C NMR resonances which is an indication of the increased shielding in this crown ether. The magnitude of these shifts vary from 15DC7=716 to 54D<...
متن کاملA New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts
The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Magnetic Resonance
سال: 2001
ISSN: 1090-7807
DOI: 10.1006/jmre.2001.2350