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受控分子动力学(Steered Molecular Dynamics,SMD)是一种新型的分子动力学方法。本文用SMD模拟方法研究了α-,β- 和γ-环糊精在常温下从真空穿过气液界面进入水溶液的动态水化过程。模拟发现,在垂直于水溶液气液界面方向的微小外力作用下,三种环糊精在水溶液气液界面上沿着垂直于分界面方向都呈现出窄口端取向。结合环糊精的结构特点,对动态水化过程中各种氢键作用变化的分析表明:这种一致的取向是天然环糊精的结构特性的集中体现。
Steered Molecular Dynamics (SMD) is a new molecular dynamics approach. In this paper, the dynamic hydration process of α-, β- and γ-cyclodextrin from vacuum to gas-liquid interface into aqueous solution at room temperature was studied by SMD simulation. The simulation shows that the three cyclodextrins exhibit a narrow-mouth orientation along the direction perpendicular to the interface at the gas-liquid interface of the aqueous solution under the slight external force perpendicular to the gas-liquid interface of the aqueous solution. Combined with the structural characteristics of cyclodextrins, the analysis of the changes in the hydrogen bonding during the dynamic hydration process shows that this consistent orientation is the concentrated expression of the structural characteristics of the natural cyclodextrins.