利用奇异值分解最小二乘法(SVDLS)解析蛋白质的现场光谱电化学圆二色(CD)谱

圆二色谱仪是研究蛋白质二级结构的有力工具，能在远紫外区测出蛋白质的二级结构的各种构象。通常的蛋白质二级结构有α-螺旋、β-折叠、反β-折叠、β-转角及无规则卷曲五种构象，实际观测到的CD谱是这几种二级结构构象CD谱的线性加和。本文利用了奇异值分解最小二乘算法(SVDLS)，并编译相关程序解析现场外加电压电解条件下的蛋白质溶液的CD谱，得到几种二级结构构象的组分分布。所得结果与文献报道上的其他方法如SELCON3等相比较，证明是一种快速和有效的方法。

Analyzing the in-situ spectroelectrochemical circular dichroism (CD) spectra of protein by the method of singular value decomposition and least squares (SVDLS)

The circular dichroism spectrometer is an excellent tool for the study of the secondary structure of proteins in solution, since every kinds of protein have their apparent CD band in UV region. Generally, a common protein with secondary structure includes five conformations, a-helix, p-sheet, anti-p-sheet, p-turn, and random coil. The experimental CD spectra of the protein are the linear combination of each CD spectrum of the five conformations' . We used the mathematical method of singular value decomposition and least squares (SVDLS) to compile a computer program to solve the in-situ CD spectra of protein under the applied potentials, and got the fraction distribution curves of the five conformation changes. The results obtained were compared with the ones obtained from other programs reported before, such as SELCON3, which indicates that our program is a quick and effective method to solve this problem.