糖-蛋白质的非共价键相互作用是人们普遍关注的课题，深入研究糖-蛋白质相互作用的规律与影响因素对探索糖类物质的生理功能、致病机理与药物开发等具有重要意义。质谱法以其灵敏度高、快速、样品要求相对简单等优点广泛的应用于糖-蛋白质复合物的研究，但由于在常规质谱中离子温度难以确定，获取糖-蛋白质复合物的热力学性质如结合能等通常较为困难。为解决这一问题，本项目拟通过RRKM理论、分子力学计算结合不同能量下的碰撞诱导解离实验以及其他研究方法，如离子迁移谱等，针对糖链-肽非共价键复合物体系建立系列研究，获取糖-肽结合能与构型信息。此外，通过有目的性的研究比较不同糖-肽复合物的结合能与构象，综合分析多种因素如氢键、疏水作用、偶极作用和范德华力等弱相互作用对糖-肽结合强度与构型的影响，为深入了解糖-蛋白的特异性识别提供重要信息。

Carbohydrate -protein interaction is one type of the most important reactions in life process. To understand the nature of carbohydrate-protein interaction is of vital importance for the investigation of physiological functions, pathogenesis and drug development etc. Recently, mass spectrometric method has been applied in this field due to its high sensitivity, short analysis time and relatively simple sample preparation. However, it's very hard to determine the effective temperature of the dissociating ion in conventional mass spectrometer, making the measuring of accurate thermodynamic properties difficult. To solve this problem, we proposed to apply the RRKM method along with MM/MD-SA simulation to obtain the thermodynamic and conformational information of gas phase non-covalent carbohydrate-peptide complexes based on collision induced dissociation experiments under different collisional energies. Besides, by carefully choosing the complexes and compared their binding energies and conformations, we can have a better understanding of various influencing parameters about the complex binding energy and conformation, such as hydrogen bond, hydrophobic function, dipole function and Van der Waals forces, providing a better view of carbohydrate-protein recognition.