Bakó Imre, Pusztai László, Pothoczki Szilvia
HUN-REN Research Centre for Natural Sciences, Magyar tudósok körútja 2., H-1117 Budapest, Hungary.
HUN-REN Wigner Research Centre for Physics, Konkoly-Thege M. út 29-33., H-1121 Budapest, Hungary.
ACS Omega. 2024 Apr 25;9(18):20331-20337. doi: 10.1021/acsomega.4c00798. eCollection 2024 May 7.
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, α-d-glucose, β-d-glucose, α-d-mannose, and α-d-galactose. Hydrogen-bonding (HB) properties, such as the number of donor- and acceptor-type HB-s, and the lengths and strengths of hydrogen bonds between sugar and water molecules, have been determined. Related electronic properties, such as the dipole moments of water molecules and partial charges of the sugar O atoms, have also been calculated. The hydrophilic and hydrophobic shells were characterized by means of spatial distribution functions. β-d-Glucose was found to form the highest number of hydrophilic and the smallest number of hydrophobic connections to neighboring water molecules. The average sugar-water H-bond length was the shortest for β-d-glucose, which suggests that these are the strongest such H-bonds. Furthermore, β-d-glucose appears to stand out in terms of the symmetry properties of both its hydrophilic and hydrophobic hydration shells. In summary, in all aspects considered here, there seems to be a correlation between the distinct characteristics of β-d-glucose reported here and its outstanding solubility in water. Admittedly, our findings represent only some of the important factors that influence the solubility.
对四种单糖（α-d-葡萄糖、β-d-葡萄糖、α-d-甘露糖和α-d-半乳糖）的水溶液进行了从头算分子动力学（AIMD）模拟。已确定了氢键（HB）性质，如供体型和受体型氢键的数量，以及糖与水分子之间氢键的长度和强度。还计算了相关的电子性质，如水分子的偶极矩和糖O原子的部分电荷。通过空间分布函数对亲水和疏水壳层进行了表征。发现β-d-葡萄糖与相邻水分子形成的亲水连接数量最多，疏水连接数量最少。β-d-葡萄糖的平均糖-水氢键长度最短，这表明这些是最强的此类氢键。此外，β-d-葡萄糖在其亲水和疏水水合壳层的对称性质方面似乎也很突出。总之，在这里考虑的所有方面中，本文报道的β-d-葡萄糖的独特特征与其在水中的出色溶解度之间似乎存在相关性。诚然，我们的发现仅代表影响溶解度的一些重要因素。
