摘要
通常可采用分子力学计算来得到有机分子的优势构象,但平常使用分子力学程序,由优化分子的构象得到的优化能,往往并不是分子的最低能量,而与分子的最初输入构象有关,是分子的初始输入构象附近的极小值,这给实际应用带来了困难.目前较为常规的求分子最优几何构象的方法是统计方法(Monte Carlo方法),通过模拟退火(The Simulated Annealing)来处理.开始“温度”较高的分子位于能量较高的位置上。
A simple method for obtaining the optimum conformation of organic molecule is presented,which is in terms of rotating a part of molecule about a single bond one by one,and it is called the 'single-bond progressive rotating method'.By it we have calculated the optimum conformation of pesticide molecule ALLY,and compared it with similar structural molecule N-[2'-pyrimidinyl]-2-ethyl carboxylate-benzene sulfonylurea,of which the crystal structure has been determinated recently.It is found that the conformations between those molecules are approximate to same.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第12期1555-1557,共3页
Chemical Journal of Chinese Universities
关键词
分子力学
构象
优势构象
农药
Molecular mechanics,Conformation,Optimum conformation
