Computational study of the conformational structures of saccharides in solution based on J couplings and the "fast sugar structure prediction software".

This article reports on the implementation of J coupling calculations in our recently developed Fast Sugar Structure Prediction Software (FSPS). The FSPS combines a smart and exhaustive algorithm to search through conformational space with the calculation of different experimental nuclear magnetic resonance observables to establish the conformation of saccharides in solution. Using our algorithm in combination with NMR data, we investigate the solution structure of three simple disaccharides (methyl alpha-sophoroside, methyl alpha-laminarabioside, and methyl alpha-cellobioside) and one complex bacterial polysaccharide (Shigella flexneri 5a).