ArticleBiopolymers2012
Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysis.
Article in Biopolymers, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 35 citations in OpenAlex.
- Molecular Level Sucrose Quantification: A Critical Review.Sensors (Basel, Switzerland) · 2022Review
- Extending the applicability of P3D for structure determination of small molecules.Magnetic resonance (Gottingen, Germany) · 2021Article
- Predicting the Structures of Glycans, Glycoproteins, and Their Complexes.Chemical reviews · 2018Review
- Direct NOE simulation from long MD trajectories.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2016Article
- NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations.The journal of physical chemistry. B · 2013Article
- Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation.Biopolymers · 2012Article
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Authors and funding
2 authors at 1 institution in 1 country.
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Abstract
Although the crystal structure of the disaccharide sucrose was solved more than 30 years ago, its conformational distribution in aqueous solution is still a matter of debate. We report here a variety of molecular dynamics simulations (mostly of 100 ns) using the GLYCAM06 force field and various water models, paying particular attention to comparisons to NMR measurements of residual dipolar couplings and electron-mediated spin-spin couplings. We focus on the glycosidic linkage conformation, the puckering phase angle of the fructose ring, and intramolecular hydrogen bonds between the two sugars. Our results show that sucrose is indeed a dynamic molecule, but the crystal conformation is qualitatively the dominant one in dilute solution. A second conformational basin, populated in many force fields, is probably overstabilized in the calculations.
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