9317832 Brunger Computational approaches are important for structure determination by X-ray crystallography and solution NMR spectroscopy, studies of macromolecular structure/function relationships, protein folding, structure prediction, and drug design. The proposed workstation cluster will enable us to extend the limitations of these methods and to apply them to more difficult and important biological problems. The workstation cluster will also serve as a platform for testing advanced algorithms for the parallelization of our programs. The main computational tool for the proposed projects is the program X-PLOR (Brunger, 1992b). We routinely use X-PLOR for structure determination and refinement of X-ray and solution NMR structures, as well as for free energy perturbation calculations, structure prediction and certain aspects of structure-based drug design. It is proposed to acquire a workstation cluster which provides the most cost-effective and flexible solution to satisfy our needs. X-PLOR performs very efficiently on the proposed workstations. We intend to primarily use the cluster in a mode where multiple and independent jobs are run independently on the processors. Thus, we can readily make use of the proposed cluster without extensive software development.
