ArticlePhysical chemistry chemical physics : PCCP2020
Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides.
Article in Physical chemistry chemical physics : PCCP, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Generating 3D models of complex carbohydrates with GLYCAM-Web.Nature methods · 2026Article
- Article
- Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields.Physical chemistry chemical physics : PCCP · 2023Article
- Article
- O-Methylation in Carbohydrates: An NMR and MD Simulation Study with Application to Methylcellulose.The journal of physical chemistry. B · 2021Article
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Authors and funding
4 authors.
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Abstract
MA'AT conformational models of the phi torsion angles of O-glycosidic linkages differ from those obtained from MD simulation. To determine the source of the discrepancy, MA'AT analyses were performed using DFT-derived equations obtained with and without psi constraints. The resulting phi models were essentially the same, indicating a force-field problem. Circular standard deviations (CSDs) were found to provide reliable estimates of torsional averaging.
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Registered trials
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