计算机模拟在环境内分泌干扰物研究中的应用  

Application of Computer Modeling in Predicting EDCs Functions

作　　者：蔺远[1] 张爱茜[1] 吴海锁[2] 韩朔睽[1] 王连生[1] 

机构地区：[1]污染控制与资源化研究国家重点实验室南京大学环境学院,江苏南京210093 [2]江苏省环境科学研究院,江苏南京210036

出　　处：《污染防治技术》2009年第3期53-56,69,共5页Pollution Control Technology

基　　金：国家自然科学基金资助项目(No.20277017)

摘　　要：环境内分泌干扰物与受体蛋白质作用机制的研究,必须要得到蛋白质分子合理的三级结构,但是目前仍然难以通过实验得到大多数蛋白质的晶体结构。通过计算机同源模建的方法,得到结构合理的蛋白质三级结构,在蛋白质与配体分子结合的研究中,同样发挥了重要的作用。这些工具在认识蛋白质-配体结合引发的内分泌干扰效应中,能够发挥重要的作用。Crystal structures of proteins are indispensable in understanding the mechanism between Endocrine Disrupting Chemicals and protein receptors. But the lacks of reasonable protein structures delay such researches. Computing methods such as homology modeling and docking method can be used to bridge the gap. Homology modeling is the best way to obtain useful structures nowadays, and docking is used in protein - ligand studies. Such computational tools are helpful of investigating the endocrine disrupting mechanism which is triggered by receptor-ligand interaction.

关 键 词：同源模建 分子对接 环境内分泌干扰物 

分 类 号：O242[理学—计算数学] Q511[理学—数学]