The challenge in biology is increasingly not the availability of data or even of computational power, but rather the ability to interpret results and effectively apply computer hardware advances to critical scientific problems. In particular, the explosion of sequence and three- dimensional structural information is fundamentally changing biology by extending our understanding of many basic biological processes to the atomic level. The fields of biology, mathematics, physics, and chemistry find common ground in exploring biological structure-function relationships. To fully exploit this paradigm shift, analytical software aimed at this juncture between fields must be made accessible to the scientific community. Even in the field of structural biology, where advances have previously paralleled the increased speed and affordability of computers, the software to perform essential tasks consistently runs behind this rapid hardware development, and many aspects of high-end and parallel computing are dramatically under-utilized. Yet, scientists developing new computational methods for use in their own specific fields and projects are hard-pressed to develop and support generally usable software that takes full advantage of new hardware. The Computational Center for Macromolecular Structure (CCMS), is a three-institution project that unites researchers at The Scripps Research Institute, the University of California at San Diego, and the San Diego Supercomputer Center to meet this challenge. As a collaborative structural biology effort between scientists, applied mathematicians, and software engineers, CCMS is a productive way to develop and disseminate new techniques for determining and analyzing macromolecular structures and to bring high-end computing power to the user's workstation via the network. This Group Proposal seeks continuing support for CCMS to develop, distribute, and support innovative software for advancing research on biological macromolecules at the interface of biology, applied mathematics, computer science, and chemistry.
