TITLE:
Simulations Relating to the Determination of Protein Secondary Structure Fractions from Circular Dichroism Spectra
AUTHORS:
David A. Haner, Patrick W. Mobley
KEYWORDS:
Singular Value Decomposition, Circular Dichroism, Protein Structure
JOURNAL NAME:
Open Access Library Journal,
Vol.2 No.6,
June
18,
2015
ABSTRACT: Test problem simulations are presented of the matrix equation, D = BF,
equivalent to least squares data fitting, where the matrices are rectangular
with D and F being experimental data. The chosen application is finding fractions
of secondary structures of proteins from circular dichroism (CD) spectra
employing singular value decomposition, SVD, to obtain the matrix B and its
pseudo-reciprocal. In practice the
first step of the analysis is to select the reduced noise representation of the
CD spectra which sets the bounds for subsequent computation and the development
of the CD noise spectra. The conclusion from analysis is to obtain the
structural component spectra summarizing the database and all the structural
fractions and their uncertainties. The database noise spectrum can be used to
prepare the reduced noise CD spectrum for a new protein to yield its structural
fractions and their uncertainties.