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Title: Reconciling MA′AT and molecular dynamics models of linkage conformation in oligosaccharides
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 » « less
Award ID(s):
2002625
NSF-PAR ID:
10247239
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
22
Issue:
26
ISSN:
1463-9076
Page Range / eLocation ID:
14454 to 14457
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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