药物分子与机体内特定的酶或受体之间的相互作用,产生药物的生物效应。这类分子间的相互作用一直是药理学、药物化学和药物设计的中心课题。这种相互作用力主要取决于分子的形状、大小、电子云分布和极化力等。在化学及生物科学研究中,用模型表示这种相互作用是常见而有效的方法。化学家为了研究分子的结构、构型和构象,常常使用各种分子模型(球棒式或金属框架式)进行观察分析。然而,分子越大或越复杂,使用普通机械模型就越感困 The interaction between a drug molecule and a particular enzyme or receptor in the body produces a biological effect of the drug. Such intermolecular interactions have been at the center of pharmacology, medicinal chemistry and drug design. This interaction mainly depends on the shape of the molecule, size, electron cloud distribution and polarization and so on. In chemical and biological research, modeling this interaction is a common and effective method. In order to study the structure, configuration and conformation of molecules, chemists often use various molecular models (bat or metal frame) for observation and analysis. However, the larger or more complex the molecules, the more distracted they are when using a common mechanical model