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中文摘要：
根据刚性雌激素受体模型的原位和交叉对接的情况,探讨了配体诱导的受体结构差异或晶体本身的缺陷,导致模拟产生偏差的原因;总结了受体结构和残基位置对模拟的影响,并由此提出部分柔性多重受体构象（PFMRC）对接体系,考虑受体的部分柔性以达到同时提高对接精度和速率的目的.
英文摘要：
The estrogenic effect of diverse pollutants in the environment have aroused more and more concerns.The docking processes of pollutants with estrogen receptors can be simulated through the fast and economic modeling methods of molecular docking procedures.Current researches have proved that the protein receptors change with the induction of the small molecule ligands.Therefore,the flexibility of receptor has become the key of the docking simulation.In this article,based on the situations of in-site and cross docking,the changes of receptor conformations induced by the ligands or the defects resulted from the crystals have all been explored to explain the deviation of simulations.The influence of diverse receptor conformation and residue position in the docking simulations was summerized.The Partial Flexibility Multiple Receptor Conformation（PFMRC） docking system was established to improve both the accuracy and efficiency of docking simulations.
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