KCD: A prediction web server of knowledge-based circular dichroism.

ABSTRACT: We present a web server that predicts the far-UV circular dichroism (CD) spectra of proteins by utilizing their three-dimensional (3D) structures from the Protein Data Bank (PDB). The main algorithm is based on the classical theory of optical activity together with a set of atomic complex polarizabilities, which are obtained from the analysis of a series of synchrotron radiation CD spectra and their related 3D structures from the PDB. The results of our knowledge-based CD method (KCD) are in good agreement with measured spectra that could include the effect of D-amino acids. Our method also delivers some of the most accurate predictions, in comparison with the calculated spectra from well-established models. Specifically, using a metric of closeness based on normalized absolute deviations

SUBMITTER: Jacinto-Mendez D 

PROVIDER: S-EPMC10966356 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature