ON THE SWEETNESS PROPERTIES OF ALDOSES - CHARACTERIZATION OF MOLECULAR ACTIVE-SITES BY COMPUTER-SIMULATION

We have analyzed the conformation and hydration of beta-D-glucopyranos e, beta-D-galactopyranose, and alpha- and beta-D-mannopyranose, using molecular dynamics simulation. We have focused on the properties of at oms that participate in structures that stimulate the sweetness recept or. From the assignment of the possible molecular centers in the ligan d acting as stimuli for a sweet and bitter taste, it was concluded tha t no hydrophobic G site is active in the aldohexoses studied. The poss ible participation of a proton donor XH site to explain the bitter tas te of beta-D-mannopyranose is also proposed.