分子模拟技术在环糊精包结过程中的应用

The Application of Molecular Simulation Technology in the Inclusion Processes of Cyclodextrins

环糊精具有疏水的空腔,可以选择性结合各种客体分子,形成稳定的包结物,在实验和理论研究中受到广泛的关注。本文总结了近年来分子模拟技术在环糊精包结过程中的应用,重点介绍半经验PM3方法、双层ONIOM方法及自然键轨道(NBO)分析方法。最后展望了分子模拟技术在环糊精领域的发展方向。

Cyclodextrins have hydrophobic interior cavity that a guest molecule can be inserted to form the stable complexes.Due to these properties, they have been extensively studied both in experiment and theory. In this paper, the progress in the molecular simulations of the inclusion of cyclodextrins in recent years is reviewed. Then, introduce the application of the semiempirical PM3 method, the multi-layered hybrid ONIOM method and the natural bond orbital （NBO）. In addition, the molecular simulations resends of cyclodextrins are discussed.