molecular geometries meaning in English
分子空间构型
Examples
- 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
计算步骤是，先使用hyperchem6构造出各种化合物，用hyperchem自带的分子力学mm +和polak - ribiere优化方法在目标分子的构象空间中寻找能量相对较低的构象，然后用am1半经验方法进一步优化其构型，得到一系列能量值，然后利用hyperchem6 . 0其中集成的qsar模块，计算化合物的qsar参数，其中包括：疏水性参数( logp ) 、分子表面积、总体积、折射率、极化率等参数。