The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates.
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DOI: 10.1093/glycob/cwac073
Abstract: Dihedral angles in organic molecules and biomolecules are vital structural parameters that can be indirectly probed by NMR measurements of vicinal J-couplings. The empirical relations that map the measured couplings to dihedral angles are typically… read more here.
Keywords: principles calculations; impact conformational; sampling first; first principles ... See more keywords