title: A conformational study of N-acetyl glucosamine derivatives utilizing residual dipolar couplings.
abstract: The conformational analyses of six non-rigid N-acetyl glucosamine (NAG) derivatives employing residual dipolar couplings (RDCs) and NOEs together with molecular dynamics (MD) simulations are presented. Due to internal dynamics we had to consider different conformer ratios existing in solution. The good quality of the correlation between theoretically and experimentally obtained RDCs show the correctness of the calculated conformers even if the ratios derived from the MD simulations do not exactly meet the experimental data. If possible, the results were compared to former published data and commented.
authors.affiliation: University of Potsdam, Department of Chemistry, Karl-Liebknecht-Str. 24-25, 14476 Potsdam/Golm, Germany.
authors.forename: Markus
authors.initials: M
authors.lastname: Kramer
authors.forename: Erich
authors.initials: E
authors.lastname: Kleinpeter
mesh_terms: D000117:Acetylglucosamine / Q000737:chemistry*; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D004134:Dimyristoylphosphatidylcholine; D004987:Ethers; D000441:Hexanols / Q000737:chemistry; D007202:Indicators and Reagents; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000032:analysis; D010742:Phospholipid Ethers; D011092:Polyethylene Glycols; D012997:Solvents
chemical_list: C052298:1,2-dihexadecyl-sn-glycero-3-phosphocholine; D004987:Ethers; D000441:Hexanols; D007202:Indicators and Reagents; D009844:Oligosaccharides; D010742:Phospholipid Ethers; D012997:Solvents; C489458:pentaethylene glycol n-octyl ether; D011092:Polyethylene Glycols; C036260:1-hexanol; D004134:Dimyristoylphosphatidylcholine; D000117:Acetylglucosamine