NATIONAL BIOMEDICAL COMPUTATION RESOURCE SCIENCE GATEWAY FOR THE TERAGRID

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Begun in 1994, the mission of the National Biomedical Computation Resource (NBCR), a national Resource Center of the National Center for Research Resources (NCRR), National Institutes of Health, NIH, is to conduct, catalyze and enable multiscale biomedical research by harnessing advanced computation and data cyberinfrastructure through multidiscipline and multi-institutional integrative research and development activities. The development of the cyberinfrastructure is driven by multiscale modeling applications, which focuses on scientific research ranging in biological scale from the subatomic, to molecular, cellular, tissue to organ level. Application examples include quantum mechanics modeling with GAMESS, calculation of protein electrostatic potentials with APBS and the finite element toolkit FEtk, protein-ligand docking studies with AutoDock, cardiac systems biology and physiology modeling with Continuity, and molecular visualizations using PMV and visual workflow programming in Vision. These multiscale applications may be made available transparently on the grid to researchers in the biomedicine and translational research arena, through collaborative projects ranging from the understanding of detailed mechanism of action of HIV protease and integrase, to neuromuscular junction research in myopathy, to heart arrhythmia and failure, and to emerging public health threats, as well as through service projects to biomedical researchers. The adoption of service oriented architecture enables the development of highly reusable software components, and efficiently leverages the international grid development activities. We provide an end to end computational environment for biomedical and clinical research, taking advantage of open source software to provide a portal interface using GridSphere, with transparent GSI authentication using GAMA, a simple yet powerful web service wrapper using the Opal toolkit, and a grid-enabled cluster environment using Rocks. Solutions to complex problems may be developed using workflow tools that coordinate different interoperable services. Large scale computation problems may be launched transparently in national scale infrastructure such as the TeraGrid resource. NBCR Website URL: http://nbcr.net.