Novel Web-based Software Tools for Protein Structure Determination Using X-ray Crystallography

Dr. Ashley Buckle, Department of Biochemistry and Molecular Biology.

Structural biology research places significant demands upon computing and informatics infrastructure, and protein production, crystallization and X-ray data collection require solutions to data management, annotation, target tracking and remote experiment monitoring. Structure elucidation is computationally demanding and requires user-friendly interfaces to high-performance computing resources, and the pace of this research places significant demands on informatics infrastructure. In order to support these developments, pxPortal will be developed in this project with the assistance of the ARCHER project. pxPortal will be a web portal that will become the software hub of the x-ray data collection and processing stages of the pipeline. The aims of the project are to develop software applications for subsequent computational stages, namely structure elucidation using the technique of molecular replacement. Using Web 2.0 technologies, the project will integrate these applications into pxPortal, providing users with a dynamic, collaborative, configurable workspace that will provide novel means of performing crystallographic research. The key objectives are:

• To develop Grid-enabled web application(s) for automated molecular replacement calculations, and
• Integrate these application(s) into the ARCHER pxPortal.