蛋白质表面模拟算法研究

蛋白质表面在进行蛋白质相互作用及蛋白质对接等方面有着非常重要的作用。根据蛋白质三维结构数据的特点，首先按照蛋白质的三维几何特征设计了一种提取蛋白质表面原子的几何算法PSAGA。在提取出的表面原子基础上，引用球函数具有的旋转不变性的特点，进行蛋白质表面形状的模拟，模拟出的蛋白质表面可以有效克服蛋白质在空间变换过程中需要不停进行重新计算表面问题，从而有效地提高了计算效率。实验结果验证了所用方法的准确性。

Research on algorithm of protein surface simulation

Protein surface plays a very important role during protein-protein interfaces and protein-protein docking.In this paper，designs a geometric algorithm PSAGA according protein’s 3D geometric character in order to fetch the protein surface atoms.Then，based on these surface atoms 3D coordinates，uses the rotational invariant of spherical harmonic to simulate the protein surface.Through using this method，can effectively overcome the problem which should recomputed the protein surface continues during the space conversion.The experimental results verify the accuracy of the methods used.