The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates.

ABSTRACT: Dihedral angles in organic molecules and biomolecules are vital structural parameters that can be indirectly probed by nuclear magnetic resonance (NMR) measurements of vicinal J-couplings. The empirical relations that map the measured couplings to dihedral angles are typically determined by fitting using static structural models, but this neglects the effects of thermal fluctuations at the finite temperature conditions under which NMR measurements are often taken. In this study, we calculate ensemble-averaged J-couplings for several structurally rigid carbohydrate derivatives using first-principles molecular dynamics simulations to sample the thermally accessible conformations around the minimum energy structure. Our results show that including thermal fluctuation effects significantly shi

SUBMITTER: Reeves HL 

PROVIDER: S-EPMC9829040 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature