分子模型及其在手性识别机理研究上的应用  

Molecular Modeling and Its Applications in Chiral Discrimination Mechanism

作　　者：江峰[1] 施介华[1] 严巍[1] 李兵[1] 

机构地区：[1]浙江工业大学药学院,杭州310032

出　　处：《分析化学》2004年第11期1550-1555,共6页Chinese Journal of Analytical Chemistry

摘　　要：介绍了近十几年来在色谱手性识别机理研究中的分子模型。在这些模型中 ,采用量子力学、分子力学和分子动力学等方法计算了手性选择试剂与对映体之间的相互作用 ,并借助X射线晶体学、核磁共振技术和计算机模拟等技术建立了各种分子模型 ,研究在手性化合物分离过程中的手性识别机理。A review focused on the molecular modelings of the chiral recognition mechanism in the chromatography in last ten years. In these modelings, the intermolecular interactions between chiral selector and enantiomers were calculated with quantum mechanics, molecular mechanics and molecular dynamics and the various molecular modelings have been established by X ray crystallography, nuclear magnetic resonance and computer simulation in order to study chiral discrimination mechanism in the process of separation of the chiral compounds.

关 键 词：分子模型 对映体 手性识别 高效液相色谱 设计 量子力学 分子力学 核磁共振技术 计算机分子模拟技术 X射线晶体学 分子动力学 

分 类 号：O657.7[理学—分析化学]