Rapid Protein Structure Determination Using Distributed Computing

Abstract

Structural biology research places significant demands upon high-performance computing. The elucidation of protein structures at atomic resolution is computationally demanding and requires user-friendly interfaces to highperformance computing resources. Fortunately, critical calculations are embarrassingly parallel and thus ideally suited to distributed computing. Here we discuss how we are using grid computing to determine the three dimensional structures of proteins using the technique of Molecular Replacement in a massively parallel fashion, in a timeframe of hours to days orders of magnitude faster than is currently possible.