%0 Journal Article
%T MOLECULAR SIMULATION AND CONFORMATION ANALYSIS OF SOME ANALGESICS<br>部分镇痛药的分子模拟及其量化计算
%A ZUO Zhi-li
%A ZHOU Lu
%A SU Yi
%A CHEN Xiao-quan
%A ZHAO Cai-bin
%A <br>左之利
%A 周鲁
%A 苏怡
%A 陈小全
%A 赵蔡斌
%J 生物物理学报
%D 2002
%I 
%X The chemical structure of YL-2,YL-12,YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry. The molecular 3D structures were optimized. The dominant conformations and the energy of dominant conformations were obtained. The population of charges and the energy of Frontier Orbital were studied. By this theoretical calculation, the structure-activity relationship for antibody of Enkephalinase can be elucidated; the activity difference of antibody can be well analyzed; and the non-addictive Analgesics with higher activity can be constructed theoretically.
%K Molecular simulation
%K Dominant Conformation
%K ab initio
%K Thiohydantion derivatives
%K Enkephalinase<br>镇痛药
%K 分子模拟
%K 量化计算
%K 优势构象
%K 从头计算
%K 硫乙内酰脲衍生物
%K 脑啡肽酶
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=90BA3D13E7F3BC869AC96FB3DA594E3FE34FBF7B8BC0E591&jid=E0C9D9BBED813D6674AC13E942EAC86D&aid=797F20DC4C65F850&yid=C3ACC247184A22C1&vid=13553B2D12F347E8&iid=CA4FD0336C81A37A&sid=C36EC077A8A90308&eid=10F298ED9F164662&journal_id=1000-6737&journal_name=生物物理学报&referenced_num=6&reference_num=10