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.
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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