Selected the compounds by the result of molecular docking and did post-docking analysis.
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。
Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.
同源模建；分子对接；拉伸分子动力学；抑制剂；选择性。
The main contents include homology modeling, molecular docking, molecular dynamics simulation.
主要包括同源模建、分子对接、分子动力学等的研究。
Molecular docking approach is the effective computer modeling technology in the study of this topic.
分子对接方法是研究这一课题有效的计算机模拟手段。
In this study, the chiral selectivity of arginase was investigated by means of molecular dynamics and molecular docking.
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。
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.
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。
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.
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。
METHODS: Docking algorithm of computer aided molecular design as described in this paper.
方法：计算机辅助药物设计的分子对接方法。
This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.
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。
Docking results show these programs can be applied in drug molecular design efficiently.
实测算例表明，这些程序能够有效地用于药物分子设计。
Docking results show these programs can be applied in drug molecular design efficiently.
实测算例表明，这些程序能够有效地用于药物分子设计。
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