title: Conformational studies of the backbone (poly-N-acetyllactosamine) and the core region sequences of O-linked carbohydrate chains.
abstract: The AMBER forcefield with added carbohydrate specific parameters for potential types, charges and anomericity has been used to explore the conformational space sampled by oligosaccharides of repeating (Gal beta 1-4GlcNAc beta 1-3)n sequence and those having alpha chain terminating substituents on a Gal beta 1-3GalNAc alpha, O-glycosylated core. The 17 lowest energy forms of the 16-mer N-acetyllactosaminic sequence included fully extended units and spring-like coils with dielectric constant 80 to simulate a water environment. More restricted stereochemistry was exhibited by the glycosylation adjacent to the core as has been previously predicted by n.m.r. studies.
authors.affiliation: Clinical Research Centre, Harrow, Middlesex, UK.
authors.forename: D V
authors.initials: DV
authors.lastname: Renouf
authors.forename: E F
authors.initials: EF
authors.lastname: Hounsell
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000737:chemistry*; D011134:Polysaccharides / Q000737:chemistry*
chemical_list: D009844:Oligosaccharides; D011134:Polysaccharides; C037199:poly-N-acetyllactosamine