Using Computational Grid Capabilities to Enhance the Capability of an X-Ray Source for Structural Biology

This paper describes work conducted in a Department of Energy Grand Challenge project that seeks to produce innovations in methods, algorithms, and software that will allow this data to be utilized fully by scientists. The focus of this paper is a case study in which advanced computational infrastructure components are applied to complete the set of tasks faced by a structural biologist, ranging from acquiring the data, to solving the phase problem, to calculating the nal result|an electron density map. As part of this study, we developed a parallel program that reduces the turnaround time for the data acquisition phase dramatically. We also distributed the task of solving the phase problem in order to obtain the resulting electron density map more quickly. The results presented in this paper provide useful data about the utility of clusters and computational grids in general for such applications