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Updated: Dec 17, 2025

Improved In-gel Reductive β-Elimination for Comprehensive O-linked and Sulfo-glycomics by Mass Spectrometry
Published on: November 20, 2014
Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides
Reagan J Meredith1, Robert J Woods2, Ian Carmichael3
1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556-5670, USA. aseriann@nd.edu.
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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