COMPUTER-SIMULATION OF CHEMICAL AND BIOLOGICAL PROPERTIES OF SUCROSE,THE CYCLODEXTRINS AND AMYLOSE

Computer-aided models of the 3-dimensional molecular conformations are presented for sucrose, fructose, sucralose, non-carbohydrate sweetene rs, cyclodextrins, and the amylose portion of starch. The electroposit ive and electronegative areas on the contact surface of a molecule may be reliably determined and represented as a colour code, and similarl y the hydrophilic and hydrophobic regions may be portrayed by computat ion of the molecular lipophilicity potentials (MLPs). Patterns of the MLP and the molecular electrostatic potential (MEP), visualised on the solvent-accessible surface in colour coded form, provide novel insigh ts into the architecture of these molecules and their chemical propert ies (e.g. acidity of OH groups). They also shed new light on how biolo gical responses such as sweetness are triggered.