Journal
CARBOHYDRATE RESEARCH
Volume 338, Issue 5, Pages 393-398Publisher
ELSEVIER SCI LTD
DOI: 10.1016/S0008-6215(02)00503-7
Keywords
molecular mechanics; CHARMM; conformation; density functional theory; NMR
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Parameterization of the phi and omega torsion angles in pyranosidic saccharides was performed based on density functional theory calculations. The modified CHARMM force field, which is referred to as PARM22/SU01, was tested on a glucosyl trisaccharide. A molecular dynamics simulation of the oligosaccharide with explicit water as solvent was performed to investigate the conformational flexibility. Proton-proton distances and heteronuclear spin-spin coupling constants were calculated from the trajectories and showed good agreement to those previously determined by NMR spectroscopy. (C) 2003 Elsevier Science Ltd. All rights reserved.
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