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A modified soft docking mehtod for proteins and peptides

机译：一种用于蛋白质和肽的改进的软对接方法

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摘要

The computational procedures of docking for proteins and peptides can be classified into three levels by the degree of approximations [1]. There are RBD (rigid-body docking) [2], SFD (semiflexible docking) [3] and FD (flexible docking) [4]. The RBD computation usually uses the crystal structures of bound and unbound complexes to perform docking calculation, while it is useful just for bound complex systems. It is difficult to find the appropriate associated site for unbound complex systems since this model does not allow the conformational change during the docking, however it is common that minor conformational changes are caused when an active molecule associates with its substrate. Some soft-docking procedures have been found in order to overcome the shortcoming of the RBD. One of the successful methods is Fang Jiang's soft-docking procedure [2].
机译：通过近似度[1]可以将用于蛋白质和肽的对接和肽的计算程序分为三个水平。有RBD（刚体对接）[2]，SFD（半结晶对接）[3]和FD（柔性对接）[4]。 RBD计算通常使用绑定和未写入复合物的晶体结构来执行对接计算，而它仅适用于绑定复杂系统。由于该模型在对接期间不允许构象变化，因此难以找到未结合的复杂系统的适当的相关网站，但是当活性分子与其基材相关联时，常常导致微小构象变化。已经找到了一些软站程序，以克服RBD的缺点。其中一个成功的方法是方江的软队的助击步骤[2]。

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