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Reconciling MA′AT and molecular dynamics models of linkage conformation in oligosaccharides†
Reagan J. Meredith,Robert J. Woods,Ian Carmichael,Anthony S. Serianni
Physical Chemistry Chemical Physics Pub Date : 06/12/2020 00:00:00 , DOI:10.1039/D0CP01389G
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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