Abstract
The conformations of two differently charged carbohydrate systems, namely hyaluronic acid dimer and chondrosine, were studied by various methods of molecular modelling. The effects of protonation, ionization, solvent polarity and the presence of counter-ions on the conformational behaviour were evaluated. Two different generic force fields (CVFF and 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 spectroscopy (NOESY) experiments.
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