基于总体最小二乘法的蛋白质肽链逆运动学拟合  

Inverse Kinematics of Protein Peptide Chain Based on Total Least Squares

作　　者：张红亮[1] 李立[1] 

机构地区：[1]西南交通大学机械工程学院,成都610031

出　　处：《中国生物化学与分子生物学报》2009年第8期770-775,共6页Chinese Journal of Biochemistry and Molecular Biology

基　　金：四川省应用基础研究项目(No.2008JY0063)资助~~

摘　　要：提出一种在给定构象下计算蛋白质多肽链中所有二面角的新方法.通过总体最小二乘法将每个肽单位中的6个原子拟合为1个肽平面,将连续平面之间包含的角定义为二面角,并以数值实验证明了该方法的有效性.精确的二面角值对很多蛋白质分析方法意义重大,特别是将二面角作为基本结构参数的同源建模法.A new efficient methodology is presented to find all the dihedral angles of a peptide chain for a given conformation. Total least squares is used to fit a peptide plane from six atoms. The angles between two adjacent planes are defined as dihedral angles. Numerical results illustrate the efficiency of the method proposed. Precise results of dihedral angles are important to many methods in protein analysis, and it is in particular, very significant in homology modeling where the dihedral angles are the generalized coordinates.

关 键 词：肽链 二面角 总体最小二乘法 均方根误差 

分 类 号：Q51[生物学—生物化学]