ArticleInternational journal of molecular sciences2019
Molecular Conformations of Di-, Tri-, and Tetra-
Article in International journal of molecular sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- Mapping structural constraints and adaptive potential in a capsule-degrading phage tailspike protein.Science advances · 2026Article
- Mapping Structural Constraints and Adaptive Potential in a Capsule-Degrading Phage Tailspike Protein.bioRxiv : the preprint server for biology · 2025Article
- Review
- Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Capsular Polysaccharides.Journal of chemical information and modeling · 2023Article
- The Incorporation of Labile Protons into Multidimensional NMR Analyses: Glycan Structures Revisited.Journal of the American Chemical Society · 2021Article
- Molecular Recognition Insights of Sialic Acid Glycans by Distinct Receptors Unveiled by NMR and Molecular Modeling.Frontiers in molecular biosciences · 2021Review
- Three-Dimensional Structures of Carbohydrates and Where to Find Them.International journal of molecular sciences · 2020Review
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
By using molecular dynamics simulations with an efficient enhanced sampling technique and in combination with nuclear magnetic resonance (NMR) spectroscopy quantitative structural information on α -2,8-linked sialic acids is presented. We used a bottom-up approach to obtain a set of larger ensembles for tetra- and deca-sialic acid from model dimer and trimer systems that are in agreement with the available J-coupling constants and nuclear Overhauser effects. The molecular dynamic (MD) simulations with enhanced sampling are used to validate the force field used in this study for its further use. This empowered us to couple NMR observables in the MD framework via J-coupling and distance restraining simulations to obtain conformations that are supported by experimental data. We used these conformations in thermodynamic integration and one-step perturbation simulations to calculate the free-energy of suggested helical conformations. This study brings most of the available NMR experiments together and supplies information to resolve the conflict on the structures of poly- α -2,8-linked sialic acid.
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Registered trials
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