Fringant C, Tvaroska I, Mazeau K, Rinaudo M, Desbrieres J
Centre de Recherches sur les Macromolécules Végétales, CNRS, Grenoble, France.
Carbohydr Res. 1995 Nov 30;278(1):27-41. doi: 10.1016/0008-6215(95)00232-1.
Hydration of alpha-maltose and amylose were investigated using molecular modelling and thermodynamics methods. The structure and energy of hydration of three low-energy conformers of alpha-maltose were determined by the MM3 molecular mechanics method. The hydration structure was found to be sensitive to the conformation of alpha-maltose and hydration numbers 10 or 11 were estimated for the different conformers. Differential scanning calorimetry and thermogravimetric analysis were used to determine the number of water molecules specifically bonded (non-freezing water) to amylose and different samples of alpha-maltose. Due to high crystallinity of alpha-maltose samples, the observed non-freezing water content was lower than predicted by molecular modelling. In contrast, the experimental number of non-freezing molecules of water per D-glucopyranose residue for amorphous amylose (nh = 3.8) is in good accordance with the value of 3.8 extracted from our calculations.
采用分子建模和热力学方法研究了α-麦芽糖和直链淀粉的水合作用。通过MM3分子力学方法确定了α-麦芽糖三种低能构象的水合结构和能量。发现水合结构对α-麦芽糖的构象敏感，并且估计不同构象的水合数为10或11。采用差示扫描量热法和热重分析法确定与直链淀粉和不同α-麦芽糖样品特异性结合的水分子（非冻结水）数量。由于α-麦芽糖样品的高结晶度，观察到的非冻结水含量低于分子建模预测的值。相比之下，无定形直链淀粉每D-吡喃葡萄糖残基的非冻结水分子实验数（nh = 3.8）与我们计算得出的3.8值非常吻合。
