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• W2022518075 abstract "The pyramidalizations of N9/1 glycosidic nitrogens in DNA and RNA nucleosides, recently discovered and analyzed in their ultrahigh-resolution X-ray crystal structures (Sychrovský; et al. Nucleic Acid Res. 2009, 37, 7321.), were found to have significant effects on the structural interpretation of the 3J(C4/2−H1′) and 3J(C8/6−H1′) NMR scalar couplings in purine/pyrimidine nucleosides. The calculated effects on IR and vibrational circular dichroism (VCD) spectra were only minor. The calculated structural deformations in nucleosides, depending on sugar-to-base orientation, gave rise to corrections in the phase shift of the Karplus equations for the 3J(C8/6−H1′) and 3J(C4/2−H1′) couplings ranging from −26° to +25° and from −5.7° to +2.0°, respectively. The sign alternation of this correction in syn and anti nucleosides arises from the stereoinversion of the N9/1 glycosidic nitrogen occurring upon reorientation of the glycosidic torsion. The effect was calculated consistently in the dG, dA, dC, dT, rA, and rG nucleosides. Utilization of the calculated phase-shift corrections in the design of Karplus equations for the 3J couplings was suggested, and the effects on structural interpretation of the experimental couplings were evaluated." @default.
• W2022518075 created "2016-06-24" @default.
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• W2022518075 date "2010-08-26" @default.
• W2022518075 modified "2023-10-03" @default.
• W2022518075 title "Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study" @default.
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• W2022518075 doi "https://doi.org/10.1021/jp102329t" @default.
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