方法：采用分子力学和分子动力学计算程序，考察1：1摩尔比时的各种包结情形。
METHOD: the molecular mechanics and molecular dynamics programs were employed to calculate the inclusion cases of cyclodextrins to artemisinins at molar ratio being 1:1.
表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。
The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.
常用的分子模拟方法有：量子力学法、分子力学方法、蒙特卡洛法和分子动力学法。
In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.
采用分子力学、分子动力学方法模拟研究了甘氨酸分子在单壁纳米碳管中的吸附和扩散行为，并对甘氨酸分子在纳米碳管中的构象和能量进行了优化。
Molecular Mechanics and Molecular dynamics have been performed to study the adsorption and the diffusion, and optimize the configuration and the energy of glycine molecules in carbon nanotubes.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
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