用分子动力学模拟方法研究磺酰脲化合物在溶液中构象的变化  

Studies on the Conformational Interconversion of Sulfonylurea Molecules in Solution by Molecular Dynamics Simulation Method

作　　者：沈荣欣[1] 方亚寅[1] 马翼[1] 孙宏伟[1] 赖城明[1] 李正名[1] 

机构地区：[1]南开大学化学系

出　　处：《高等学校化学学报》2001年第6期952-954,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学重点基金! (批准号 :2 983 2 0 5 0 );教育部高等学校骨干教师资助计划项目!资助

摘　　要：The conformational interconversion of sulfonylurea molecules in solution was studied. The behavior of the compound in non polar solvent and polar solvent was simulated with molecular dynamics. The variety of conformation which may be provided to the research of structure activity relationship for reference was studied.The conformational interconversion of sulfonylurea molecules in solution was studied. The behavior of the compound in non polar solvent and polar solvent was simulated with molecular dynamics. The variety of conformation which may be provided to the research of structure activity relationship for reference was studied.

关 键 词：分子动力学模型 磺酰脲 非极性溶剂 极性溶剂 农药 作用机理 除草剂 溶液构象 

分 类 号：TQ457.2[化学工程—农药化工] TQ450.12