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-  2018 

基于对偶四元数配准的蛋白质局部螺旋参数拟合方法

DOI: doi:10.7507/1001-5515.201610020

Keywords: 对偶四元数, 配准, 蛋白质二级结构, 螺旋参数拟合, α 螺旋检测

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Abstract:

本文提出了一种基于对偶四元数配准的蛋白质局部螺旋结构参数拟合(DQRFit)方法。该方法首先提取蛋白质结构数据中各残基的 C、N 原子坐标,然后用滑动窗口分别构造各段的待配准数据和参考数据。接着以配准前后数据点的距离平方和最小为寻优目标,利用对偶四元数配准算法求解出最优的旋转矩阵和平移向量并计算出该段二级结构的螺旋参数:每周残基数(τ)、螺旋半径(ρ)和螺距(p)。本文通过对偶四元数配准可实现 τ、ρ、p 三个螺旋参数的同时拟合,并且滑动窗口宽度可调以适应不同的误差等级。与传统螺旋拟合方法相比,具有计算复杂度低、抗干扰性好、拟合精度高的优点。将本文算法应用于蛋白质 α 螺旋结构检测,结果表明检测精度与蛋白质二级结构词典(DSSP)相当,而明显优于其它几种传统方法。本文研究结果或可在今后的蛋白质结构分类和功能预测、药物设计、蛋白质结构可视化等领域具有重大意义

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