ORIGINS OF STEREO-SELECTIVE CATALYSIS BY ANTIBODIES

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OVERALL DESCRIPTION (provided by applicant): The overall mission of the National Biomedical Computation Resource is to conduct, catalyze and enable biomedical research by harnessing forefront computational and information technologies. The key aim of this resource is to provide transparent access to the new and emerging grid infrastructure that will deliver integrated compute, data, physical, experimental, and human resources to biomedical scientists investigating a wide range of medically important problems spanning scales of biological organization from small molecule drug design and comparative genomics to diagnostic brain imaging and cardiovascular disease. To achieve this aim, this resource will: 1. Integrate computational data and visualization resources in a transparent, advanced grid environment to enable better access to distributed data, computational resources, instruments and people. 2. Develop and deploy advanced computational tools for modeling and simulation, data analysis, query and integration, three-dimensional image processing, and interactive visualization. 3. Deliver and support advanced grid/Cyber-infrastructure for biomedical researchers. 4. Train a cadre of new researchers such that they have an interdisciplinary, working knowledge both of experimental biology and of computational technology relevant to biomedical scientists. The core technology research will bring together key grid technologies and address biomedical problems that span scales and focus understanding on the relationship between sequence structure and function. The collaborative service, training and dissemination components all relate to expanding the use of these technologies. The core projects include: *Computational grid-enable approaches for simulating and integrating multi-scale, sub-cellular processes, from ab initio quantum mechanics to continuum mechanics. *Data integration and grid-enabled analytic tools for molecular sequences to integrated data sources to created a data laboratory. *Structurally and functionally integrated, grid-aware modeling of cell and organ biophysics. *Visual environments for multi-scale biomedical modeling. *Grid computing and analysis services for multi-scale biomedical applications. Given the scope of the proposed activities, the NBCR will deliver innovative software tools and grid- accessible resources covering different scales of biomedical research.