Computer Engineering Commons^™

Advances In The Redcat Software Package, Chris Schmidt, Stephanie J. Irausquin, Homayoun Valafar

Faculty Publications

Background

Residual Dipolar Couplings (RDCs) have emerged in the past two decades as an informative source of experimental restraints for the study of structure and dynamics of biological macromolecules and complexes. The REDCAT software package was previously introduced for the analysis of molecular structures using RDC data. Here we report additional features that have been included in this software package in order to expand the scope of its analyses. We first discuss the features that enhance REDCATs user-friendly nature, such as the integration of a number of analyses into one single operation and enabling convenient examination of a structural ensemble …

Protein Structure Validation And Identification From Unassigned Residual Dipolar Coupling Data Using 2d-Pdpa, Arjang Fahim, Rishi Mukhopadhyay, Ryan Yandle, James H. Prestegard, Homayoun Valafar

Faculty Publications

More than 90% of protein structures submitted to the PDB each year are homologous to some previously characterized protein structure. The extensive resources that are required for structural characterization of proteins can be justified for the 10% of the novel structures, but not for the remaining 90%. This report presents the 2D-PDPA method, which utilizes unassigned residual dipolar coupling in order to address the economics of structure determination of routine proteins by reducing the data acquisition and processing time. 2D-PDPA has been demonstrated to successfully identify the correct structure of an array of proteins that range from 46 to 445 …