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为了深入探讨杀虫剂的结构与生物活性之间的关系,我们已运用量子化学的从头算分子轨道方法和MOSMO方法优化了乙酰胆碱分子的几何构型。计算结果表明,两种方法给出的分子构象及两个活性中心部位(即酰基碳和季氨基氮两个正电荷中心)之间的距离都相当符合。从头算给出的这两个活性中心之间的距离为0.4946nm,MOSMO计算的结果则是0.4916nm,均满足与乙酰胆碱酯酶活性间距(即胆碱酯酶中阴离子部位与酯动部位之间的距离0.45～0.59nm)相一致的要求,从而能较好地定性说明其生物活性。由此可见,MOSMO方法和从头算方法均能较好地描述这类具有生物活性的分子的结构和性质。但在这两种方法中,
To further explore the relationship between the structure and bioactivity of pesticides, we have optimized the geometry of acetylcholine molecules using quantum chemistry ab initio molecular orbital methods and MOSMO methods. The calculation results show that the molecular conformations given by the two methods and the distances between the two active sites (ie, the two positive charge centers of acyl carbon and quaternary amino nitrogen) are quite consistent. The distance between the two active centers given by ab initio calculation was 0.4946 nm, and the result calculated by MOSMO was 0.4916 nm, both satisfying the distance from the acetylcholinesterase activity (ie, the distance between the anion site and the ester-moving site in cholinesterase The distance 0.45 ~ 0.59nm) consistent with the requirements, which can better qualitative description of its biological activity. Thus, both the MOSMO method and the ab initio method can better describe the structure and properties of such biologically active molecules. However, in these two methods,