Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides.
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ABSTRACT:
SUBMITTER: Meredith RJ
PROVIDER: S-EPMC8224179 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Publications
Reconciling MA'AT and molecular dynamics models of linkage conformation in oligosaccharides.
Meredith Reagan J RJ Woods Robert J RJ Carmichael Ian I Serianni Anthony S AS
Physical chemistry chemical physics : PCCP 20200701 26
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. ...[more]
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