title: Molecular dynamics simulations of an oligosaccharide using a force field modified for carbohydrates.
abstract: 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. Protonz.sbnd;proton distances and heteronuclear spin-spin coupling constants were calculated from the trajectories and showed good agreement to those previously determined by NMR spectroscopy.
authors.affiliation: Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91, Stockholm, Sweden.
authors.forename: Robert
authors.initials: R
authors.lastname: Eklund
authors.forename: Göran
authors.initials: G
authors.lastname: Widmalm
mesh_terms: D002236:Carbohydrate Conformation; D009682:Magnetic Resonance Spectroscopy; D019563:Mechanics; D009844:Oligosaccharides / Q000737:chemistry*
chemical_list: D009844:Oligosaccharides