中文摘要：

研究分子的微溶剂化动力学过程是一个热点课题。应用各种光谱、质谱等实验技术并与从头算和密度泛函等计算方法相结合,通过对生物分子和溶剂分子在气相中形成的分子团簇的研究,可以使我们了解溶剂分子对生物分子的结构和构型的影响。本文首先介绍了一些先进的实验技术及其应用于溶剂化团簇的研究,综述了近年来发展的几种主要理论计算和溶剂化模型方法。文中介绍了氨基酸分子与水、甲醇等发生微溶剂化过程的最新研究进展,然后分别综述了核酸碱基和碱基对、糖类、神经传递分子的溶剂化团簇的最新研究进展。最后,对该领域的研究前景进行了展望。

英文摘要：

Researches on the dynamics of microsolvation process is a hot topic.Combining spectroscopy and mass spectrometry with ab initio or density functional theory（DFT）computation methods,we can understand how the solvent molecules affect configurations and conformers of the biomolecules in the gas phase by studying of clusters of biomolecules and solvent molecules.We introduce several advanced experimental technologies and their applications in the field at first,and then list a few theoretical methods for calculation and simulation.The recent research progress on the microsolvation process of the amino acids with the solvent molecules such as water,methanol,and the recent studies on the solvent clusters of the nucleobases,sugars and neurotransmitters are reviewed.Future prospects in this field are provided in the end.