Bioinformatics in Protein Crystallography

Steve Androulakis and Dr Ashley Buckle, Department of Biochemistry and Molecular Biology
This project uses bioinformatics to assist in protein crystal structure determination.  Specialized software tools have significantly increased the success rate of solving protein structures over time, and advances in areas such as Web 2.0 and supercomputing are only bringing more success to this field.  

E-research technologies and high throughput computing are both greatly assisting this research through enabling greater worldwide collaboration, and providing raw computer power that allows scientists to be able to run computational experiments they could only imagine running just a few years ago.  Grid HPC resources including Brecca, have allowed this research team to run CPU-intensive, embarrassingly-parallel molecular replacement operations such as the Phaser tool in an effort to solve protein structures through brute force. The power Brecca provides the lab enables their researchers to compare an unsolved structure against the entire Protein Data Bank, comprising some 70,000+ structures, in an effort to find a similar structure that could help us reach a solution.