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.
利用同源模建的方法，借助分子力学优化、分子动力学模拟退火设计构建了删除部分氨基酸序列的蓖麻毒素A链突变体（MRTA）。
Using homology method, mutant ricin toxin A-chain(MRTA) deleting part of amino acid sequence was modeled by molecular mechanics optimization and molecular dynamics simulated annealing.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
从分子力学角度出发，用微观统计学的方法分析处于平衡状态时无结构土壤中水的力学特征。
Soil water distribution in balance state is studied by using statistical methods, based on the theory of molecular mechanics.
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.
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.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
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.
采用分子力学和量子化学方法对某些作用于脑啡肽酶的硫乙内酰脲衍生物 （YL -2、YL -12、YL -3和YL -11）的化学结构进行了分子模拟和量化计算。
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.
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