方法：计算机辅助药物设计的分子对接方法。
METHODS: Docking algorithm of computer aided molecular design as described in this paper.
分子对接方法是研究这一课题有效的计算机模拟手段。
Molecular docking approach is the effective computer modeling technology in the study of this topic.
主要包括同源模建、分子对接、分子动力学等的研究。
The main contents include homology modeling, molecular docking, molecular dynamics simulation.
同源模建；分子对接；拉伸分子动力学；抑制剂；选择性。
Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.
本文运用分子对接和分子动力学模拟的方法，对精氨酸酶进行手性选择性研究。
In this study, the chiral selectivity of arginase was investigated by means of molecular dynamics and molecular docking.
分子对接及对接后分析；4神经氨酸酶抑制模型的建立及待测化合物的活性检测。
Selected the compounds by the result of molecular docking and did post-docking analysis.
本论文的第一章主要对定量构效关系和分子对接研究方法、进展及其应用等进行了综述。
In the first chapter of the paper, a review of QSAR and docking methods, progress and applications is presented.
所谓分子对接就是已知两个分子的三维结构，考察它们之间是否可以结合，并预测复合物的结合模式。
The so-called molecule docking is to examine whether the two molecules can bind and predict the binding mode based on the three-dimensional structures of molecules.
分子对接技术是药物虚拟筛选的重要手段，将它应用到固定化配基与蛋白质相互作用的研究中需要改进。
Molecular docking is an important method in drug virtual screening, and it should be improved applying in the study of inter - action between immobilized ligand and protein.
通常热力学上认为生物分子的稳定构象是自由能最低的构象，因此，分子对接的目的就是找到能量最低的构象。
From the view of thermodynamics, native complex is the structure with the lowest binding free energy. Therefore, the aim of docking is to find the conformation with the lowest binding free energy.
首先阐述了分子对接设计的基本原理，然后在蛋白质受体中引入关键残基的概念，建立了一个新的柔性分子对接模型。
The basic theory of molecular docking design was first briefly described, and then the concept of the key residues in the protein receptor was introduced to establish a new flexible docking model.
这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。
This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.
PEO的分子量对接枝共聚物乳化性能有重要影响。
The emulsifying volumes increase with the decreasing of PEO's molecular weight.
研究单体不同分子量的变化对接枝反应和接枝样品亲水性等的影响。
The effect of molecular weight of monomer on grafting reaction and the hydrophilicity of grafting sample have been discussed.
重点讨论了大气分子散射和气溶胶散射各自对接收散射光能量的贡献。
Contribution of atmospheric molecular scattering and aerosol scattering of received scattered energy is discussed.
以目标蛋白质整体为研究对象，采用不同大小的滚球分子计算生成不同的蛋白质表面，分析在不同表面上的对接结果与配基吸附容量间的相关性。
The improved docking simulations were performed on the whole proteins and the results were recollected on different surfaces which were calculated by use of different roll ball sizes.
首先将该算法应用于假想分子模型间的刚性对接，然后将算法应用于HIV- 1蛋白酶与苯甲醚配体的刚性对接。
The algorithm is applied to the docking of several simple model molecules and the docking between the benzamidine and HIV 1 protease.
首先将该算法应用于假想分子模型间的刚性对接，然后将算法应用于HIV- 1蛋白酶与苯甲醚配体的刚性对接。
The algorithm is applied to the docking of several simple model molecules and the docking between the benzamidine and HIV 1 protease.
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