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.

中文翻译：

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α-麦芽糖和直链淀粉的水合：分子建模和热力学研究。

使用分子模型和热力学方法研究了α-麦芽糖和直链淀粉的水合。通过MM3分子力学方法确定了三种低能构型的麦芽糖的水合结构和水合能。发现水合结构对α-麦芽糖的构象敏感，并且估计了不同构象异构体的水合数10或11。差示扫描量热法和热重分析法用于确定与直链淀粉和不同的α-麦芽糖样品特异性结合的水分子（非冷冻水）的数量。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所预测的水含量。相比之下，