CONFORMATIONAL-ANALYSIS ON SEGMENTS OF CHARGED POLYSACCHARIDES - THE CASE OF HYALURONIC-ACID DIMER AND CHONDROSINE

The conformations of two differently charged carbohydrate systems, nam ely hyaluronic acid dimer and chondrosine, were studied by various met hods of molecular modelling, The effects of protonation, ionization, s olvent polarity and the presence of counter-ions on the conformational behaviour were evaluated. Two different generic force fields (CVFF an d DII) and different methodologies (grid search, Monte Carlo, quenched molecular dynamics) were adopted for the search of stable conformers and conformational space. Data obtained from molecular modelling were compared with those derived from one-dimensional nuclear Overhauser sp ectroscopy. (NOESY) experiments. (C) 1997 Elsevier Science B.V.