Computer-assisted structural analysis of oligo- and polysaccharides: an extension of CASPER to multibranched structures.
The CASPER program which is used for determination of the structure of oligo- and polysaccharides has been extended. It can now handle a reduced number of experimental signals from an NMR spectrum in the comparison to the simulated spectra of structures that it generates, an improvement which is of practical importance since all signals in NMR spectra cannot always be identified. Furthermore, the program has been enhanced to simulate NMR spectra of multibranched oligo- and polysaccharides. The new developments were tested on four saccharides of known structure but of different complexity and were shown to predict the correct structures.
Stenutz
R
R
Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, Sweden.
Jansson
P E
PE
Widmalm
G
G
D000333:Aeromonas / Q000737:chemistry; D000818:Animals; D016667:Bacterial Capsules / Q000737:chemistry; D002240:Carbohydrate Sequence; D002645:Chickens; D003198:Computer Simulation; D001330:Electronic Data Processing; D006020:Glycopeptides / Q000737:chemistry; D007711:Klebsiella pneumoniae / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D019081:O Antigens / Q000737:chemistry; D009844:Oligosaccharides / Q000737:chemistry*; D010047:Ovalbumin / Q000737:chemistry; D011134:Polysaccharides / Q000737:chemistry*; D011135:Polysaccharides, Bacterial / Q000737:chemistry
D006020:Glycopeptides; D019081:O Antigens; D009844:Oligosaccharides; D011134:Polysaccharides; D011135:Polysaccharides, Bacterial; D010047:Ovalbumin