蛋白质折叠过程中自回避搜索的算法研究

蛋白质折叠是一个复杂的演化过程。目前广泛采用HP格子模型，可以使分子内部连续的结构空间离散化，减少分子内部的自由度，从而较有效地研究蛋白质的折叠机理。在格子模型中，自回避路径的确定是搜索折叠构象的关键。文章在基于二维HP格子模型基础上，提出了一种简捷快速的自回避路径搜索算法，并在计算机上进行实例检测及模拟，产生效果较好的蛋白质折叠构象。但对于长序列，自回避路径折叠搜索计算时间将呈指数增长。为了更真实地模拟蛋白质折叠过程，文章进一步探讨了建立并行HP格子模型思路，对较长序列的折叠，其折叠过程不会因为序列长度的增加而快速增大模拟的复杂度，且符合生命的演化规律。

Algorithm of Self-avoiding Search in the Process of Protein Folding

Forming protein folding is a complex evolutionary process, The lattice HP model is an effective tool to research on the conformation of protein folding. In the lattice HP model, confirmation of self-avoiding path is the key to search folding conformation. Based on 2D lattice model, this paper puts forward a simple and quick algorithm of self-avoiding path search, which has been simulated through using the algorithm of self-avoiding path on computer. Good protein folding conformation is obtained. For long serial folding, the time for self-avoiding path folding path increases in indices. To truly simulate the process of protein folding, this paper probes into an idea of building parallel lattice HP model. For longer serial folding, the folding will not increase the complexity with the lengthening of the serial, which accords with the evolution law,