title: Multivariate curve resolution: a possible tool in the detection of intermediate structures in protein folding.
abstract: Different multivariate data analysis techniques based on factor analysis and multivariate curve resolution are shown for the study of biochemical evolutionary processes like conformational changes and protein folding. Several simulated CD spectral data sets describing different hypothetical protein folding pathways are analyzed and discussed in relation to the feasibility of factor analysis techniques to detect and resolve the number of components needed to explain the evolution of the CD spectra corresponding to the process (i.e., to detect the presence of intermediate forms). When more than two components (the native and unordered forms) are needed to explain the evolution of the spectra, an iterative multivariate curve resolution procedure based on an alternating least squares algorithm is proposed to estimate the CD spectrum corresponding to the intermediate form.
authors.affiliation: Department de Química Analítica, Universitat de Barcelona, Spain. jesus@zeus.qui.ub.es
authors.forename: J
authors.initials: J
authors.lastname: Mendieta
authors.forename: M S
authors.initials: MS
authors.lastname: Díaz-Cruz
authors.forename: M
authors.initials: M
authors.lastname: Esteban
authors.forename: R
authors.initials: R
authors.lastname: Tauler
mesh_terms: D002942:Circular Dichroism; D005163:Factor Analysis, Statistical; D007700:Kinetics; D015233:Models, Statistical; D008962:Models, Theoretical; D015999:Multivariate Analysis; D011487:Protein Conformation; D011489:Protein Denaturation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D011506:Proteins