Fw. Lichtenthaler et S. Immel, COMPUTER-SIMULATION OF CHEMICAL AND BIOLOGICAL PROPERTIES OF SUCROSE,THE CYCLODEXTRINS AND AMYLOSE, International Sugar Journal, 97(1153), 1995, pp. 13-22
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.