Investigation of chemical shift and structure relationships in nucleic acids using NMR and density functional theory methods
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AbstractIn this report, the conformational dependence on C-13 and N-15 shifts in nucleic acids is investigated and a series of chemical shift and structure relationships are established through (i) experimental correlations of the C-13 chemical shifts with structure parameters and (ii) ab initio quantum chemical calculations at the DFT level. Good empirical correlations between the C1' shift and sugar conformation for the ribose group as well as between the C1' shift and the base orientation for the deoxyribose group were established and confirmed by DFT calculations. It is demonstrated that the influence of base pairing and base stacking on the chemical shifts of sugar carbons is negligible. Except for N1 in the pyrimidine group and N9 and N3 in the purine group, we did not uncover a dependency of chemical shifts trend with base orientation on sugar conformation for most base atoms. It has also been shown that most base atoms are sensitive to base pairing. However, for those that are less base orientation dependent, they may provide an effective probe of base pairing effect. As a further test of chemical shift and structure relationships established in this study program, the structures of several RNA hairpins and a d(GGTCGG) sequence were analyzed using the chemical shift method. The result shows that important structural information, such as torsion angle constraints and base pairing information, encoded in the observed C-13 and N-15 chemical shifts may be extracted for nucleic acid structure determination. It is suggested that C-13 and N-15 chemical shift methods, with their much higher spectral dispersion than that of'W-bnsed methods, are evolving to becoming a promising alternatives for the structural elucidation of nucleic acids involving a large number of residues.
All Author(s) ListXu XP, Au-Yeung SCF
Journal nameThe journal of physical chemistry. B, Materials, surfaces, interfaces & biophysical
Volume Number104
Issue Number23
Pages5641 - 5650
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesChemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL

Last updated on 2021-19-01 at 01:41