基于图的匹配方法预测蛋白质结构中的二硫键

摘要：在蛋白质结构预测的研究中，一个重要的问题就是正确预测二硫键的连接，二硫键的准确预测可以减少蛋白质构像的搜索空间，有利于蛋白质的3D结构的预测。本文将一个蛋白质结构中二硫键的预测问题，等价为一个寻找图的最大权的匹配问题。图的顶点表示序列中的半胱氨酸残基，边连接每一顶点，表示一种可能的连接方式，边的权根据一个权值函数赋值，用EJ算法寻找具有最大权的匹配，则这个匹配对应二硫键的正确连接。应用这个方法对蛋白质结构的二硫键进行了预测取得了良好的结果。

Prediction of disulfide bonding in protein structure based on a method of a graph matching

An important problem in protein structure prediction is the correct location of disulfide bonding in proteins.The location of disulfide bonding can strongly reduce the search in the conforrnational space.Therefore the correct prediction of the disulfide bonding starting from the protein residue sequence may also help in predicting its 313 structure.In this paper we equate the problem of predicting the disulfide bonding in proteins to a problem of finding the graph matching with the maximum weight.The graph vertices are the residues of cysteine in the sequence.Edges are then drawn between pairs of vertices.The edges are weight- ed based on a weighted-function.Finding the graph matching with the maximum weight by EJ algorithm and this matching equated the corrected disulfide bonding.This method has being used to predict disulfide bonding in protein structure and a fine result has been got.