定量比较蛋白质构象的方法

A New Method of Quantitative Comparison Between Protein Conformations

提出一种定量比较评估一组蛋白质构象的新方法:直接引入三个欧拉角α、β、γ来构造旋转变换矩阵,用共轭梯度法最优化使两个构象对应原子的均方根距离RMSD达到最小来求这三个最佳的欧拉角,从而求得两个迭合得最好的构象之间的RMSD,与Mclachlan提出的方法比较表明这两种方法是等效的。

A new method for comparing quantitatively protein conformation was established. Three Eular angles (α, β,γ) were directly introduced to form a matrix of rotation transformation,and calculated through the minimization of RMSD (Root-Mean-Square Distance Value between corresponding atoms of two conformations) by the optimizer of conjugate gradient method. The comparison of the method with Mclachlan' s method showed that both of the methods were equivalent.