分子力学在构象分析中的应用  

Applications of Molecular Mechanics in Conformational Analysis

作　　者：谢惠定[1] 黄燕[1] 郭蕴蘋[1] 柳波[1] 黄大荣[1] 

机构地区：[1]昆明医学院化学教研室,云南昆明650031

出　　处：《云南民族大学学报（自然科学版）》2005年第3期269-271,277,共4页Journal of Yunnan Minzu University:Natural Sciences Edition

摘　　要：主要采用MM2对一元取代和二元取代环已烷的构象进行了定量分析.在优化构象下,计算得到的结果与传统观念不相符;因此提出了前优化构象模型法,在前优化构象下的计算结果与传统观念完全一致.所以,可把前优化构象法应用于有机分子的构象分析中.This paper quantitatively analyzed the conformations of substituted cyclohexanes and disubstituted cyclohexanes using MM_2 method. The results calculated was not corresponded with the traditional conception under excellent conformation . So in this article the method of proximate excellent conformation model was brought forward. Under the proximate excellent conformation, the results accorded with the traditional conception. Therefore the method of proximate excellent conformation model could be used in the conformational analysis of organic molecules.

关 键 词：分子力学 构象 定量分析 前优化构象 

分 类 号：O641.12[理学—物理化学]