分子力学 meaning in Chinese
force field
molecular mechanics
Examples
- Esra is a 100 % pure java library for the interactive analysis of molecular mechanics data . mangles your data in your favorite scripting language
将有关分子力学的资料整理做成一个互动式的分析工具。 - Moreover , the stereo structures of diaminodibenzo crown ethers were studied by means of " h - nmr , 13c - nmr and molecular mechanics theory . dialdehyde compounds were also synthesized and characterized
通过~ 1h - nmr 、 ~ ( 13 ) c - nmr和分子力学计算法研究了二氨基二苯并冠醚异构体的空间立体结构。 - Fourthly , the mathematics model of single - wall carbon nanotube ( swcnt ) is built . molecular mechanics calculation is used to minimize the energy of initial model of swcnt . the relationship of strain energy and structure of swcnt is studied
进而，建立了碳纳米管的空间模型和物理模型，采用分子力学方法对初始模型进行了能量最优化计算，并探讨了应变能与碳纳米管的结构的关系。 - The formula of bending stiffness of single - walled carbon nantubes ( swcn ) has been derived via molecular mechanics based on analysing the special structure of swnt , and the value calculated from this formula is in excellent agreement with effective bending stiffness
摘要通过对单壁碳纳米管的独特结构的仔细分析，运用分子力学方法，得到了单壁碳纳米管抗弯刚度的计算公式，其结果与目前公认的单壁碳纳米管的有效抗弯刚度吻合得很好。 - 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。