We request funding for graphics workstations and high speed networking equipment to be installed in the Biological Sciences and Computer Sciences Departments at Purdue University. This equipment is necessary for the determination of crystal structures of biological macromolecular assemblies with a high level of non-crystallographic symmetry using the parallel computers. Such computationally intensive studies require the development of parallel programs and problem solving environments which facilitate access to parallel computers. Most of our work has focused so far on the analyses of virus structures at atomic resolution. This work will be expanded to examine all kinds of biological structures such as proteins and protein nucleic acid complexes. Until now, our program development efforts have been concentrated on electron density averaging and modification, and on Fourier syntheses and analyses. Attention will now be directed to data processing by parallelizing programs originally developed at Purdue University. It is hoped that these programs, among the first crystallographic parallel program developments, will become widely adopted. The current interface, permitting easy access to the suite of structural biology programs is to be improved and the range of tasks of the programs, is to be extended. It has already been shown that parallel computing has made it possible to perform tasks that were previously out of reasonable range. Thus the availability of these programs has been an essential component in the solution of a variety of difficult virus structure determinations e.g., the human Coxsakie virus B3 and the insect Nodamura viruses. It is therefore reasonable to anticipate that these developments will have a major impact in the study of complex biological molecules that perform basic and essential life processes, and on the study of viruses whose processes might be halted given a better knowledge of structure. In response to the computing needs of our group, Purdue University acquired a 140 compute node Paragon system in May 1994 and is providing $200,000 in cost sharing for this proposal.
