molecular geometries 中文意思是什麼
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Allen and co-worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries.
愛倫及其同事應用從頭計演算法來考查SCFMO計算對于預示分子平衡幾何形的適宜性。 -
Allen and co - worker did ab initio calculation to test the adequacy of scf mo calculations for predicting molecular equilibrium geometries
愛倫及其同事應用從頭計演算法來考查scf mo計算對于預示分子平衡幾何形的適宜性。 -
The purpose of studying the structure - activity relationship ( sar ) of vitamin e is to study the difference of the molecular geometry, which has different effect on the reaction activity of the molecule and produce different biological activity. semi - empirical ami and pm3 method and ab initio 3 - 21g methods are applied to optimize the four different geometries of tocopherol in the present work. using the two methods we have obtained some parameters about the biological activity
計算步驟是，先使用hyperchem6構造出各種化合物，用hyperchem自帶的分子力學mm +和polak - ribiere優化方法在目標分子的構象空間中尋找能量相對較低的構象，然後用am1半經驗方法進一步優化其構型，得到一系列能量值，然後利用hyperchem6 . 0其中集成的qsar模塊，計算化合物的qsar參數，其中包括：疏水性參數（ logp ） 、分子表面積、總體積、折射率、極化率等參數。
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