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Contribution of quantum‐mechanical computations to the elucidation of the solution structure of tRNA by NMR techniques
Author(s) -
Pullman B.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120703
Subject(s) - stacking , chemistry , transfer rna , hydrogen bond , quantum , resonance (particle physics) , spectral line , nmr spectra database , base (topology) , crystallography , computation , ring (chemistry) , base pair , nuclear magnetic resonance , computational chemistry , stereochemistry , molecular physics , molecule , physics , atomic physics , quantum mechanics , dna , rna , organic chemistry , mathematics , biochemistry , algorithm , gene , mathematical analysis
High‐resolution nuclear magnetic resonance spectra of transfer RNAs in water manifest a series of resonances between – 11 and – 15 ppm, which are assigned to the imino protons U‐N 3 H and G‐N 1 H engaged in hydrogen bonds between base pairs. The positions of these resonances result from the “intrinsic” values, characteristic of isolated A‐U and G‐C base pairs, and from their perturbation produced by the stacking of the bases due essentially to their ring currents. Quantum‐mechanical computations of these effects permit the assignment of the observed resonances to the different base pairs present, and this contributed in a decisive way to the elucidation of the secondary and tertiary structure of tRNAs in solution.