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Issue 26, 2020
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Reconciling MA′AT and molecular dynamics models of linkage conformation in oligosaccharides

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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.

Graphical abstract: Reconciling MA′AT and molecular dynamics models of linkage conformation in oligosaccharides

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Supplementary files

Article information


Submitted
12 Mar 2020
Accepted
12 Jun 2020
First published
12 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 14454-14457
Article type
Communication

Reconciling MA′AT and molecular dynamics models of linkage conformation in oligosaccharides

R. J. Meredith, R. J. Woods, I. Carmichael and A. S. Serianni, Phys. Chem. Chem. Phys., 2020, 22, 14454
DOI: 10.1039/D0CP01389G

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