ArticleGlycobiology2023
The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates.
Article in Glycobiology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 4 citations in OpenAlex.
- Revealing elusive conformations of sucrose from hydrogen bond J-coupling in HMagnetic resonance in chemistry : MRC · 2024Article
- The structure of aProceedings of the National Academy of Sciences of the United States of America · 2024Article
- The structure of abioRxiv : the preprint server for biology · 2023Article
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2 authors at 1 institution in 1 country.
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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 shifts the predicted couplings relative to single-point calculations at the energy minima, leading to improved agreement with experiments. This provides evidence that accounting for conformational sampling in first-principles calculations can improve the accuracy of NMR-based structure determination for structurally complex carbohydrates.
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