Simultaneous Fitting of Absorption Spectra and Their Second Derivatives for an Improved Analysis of Protein Infrared Spectra

被引:60
|
作者
Baldassarre, Maurizio [1 ]
Li, Chenge [1 ]
Eremina, Nadejda [1 ]
Goormaghtigh, Erik [2 ]
Barth, Andreas [1 ]
机构
[1] Stockholm Univ, Dept Biochem & Biophys, S-10691 Stockholm, Sweden
[2] Univ Libre Bruxelles, Ctr Struct Biol & Bioinformat, B-1050 Brussels, Belgium
来源
MOLECULES | 2015年 / 20卷 / 07期
关键词
Fourier-transform infrared spectroscopy; FT-IR; curve fitting; amide I; secondary structure; second derivative; SECONDARY STRUCTURES; FTIR-SPECTROSCOPY; CRYSTAL-STRUCTURE; FAST EVENTS; BINDING; CONFORMATION; DYNAMICS; RAMAN; IR;
D O I
10.3390/molecules200712599
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Infrared spectroscopy is a powerful tool in protein science due to its sensitivity to changes in secondary structure or conformation. In order to take advantage of the full power of infrared spectroscopy in structural studies of proteins, complex band contours, such as the amide I band, have to be decomposed into their main component bands, a process referred to as curve fitting. In this paper, we report on an improved curve fitting approach in which absorption spectra and second derivative spectra are fitted simultaneously. Our approach, which we name co-fitting, leads to a more reliable modelling of the experimental data because it uses more spectral information than the standard approach of fitting only the absorption spectrum. It also avoids that the fitting routine becomes trapped in local minima. We have tested the proposed approach using infrared absorption spectra of three mixed alpha/beta proteins with different degrees of spectral overlap in the amide I region: ribonuclease A, pyruvate kinase, and aconitase.
引用
收藏
页码:12599 / 12622
页数:24
相关论文
共 50 条