The Resource for Macromolecular Modeling and Bioinformatics seeks to bring the most advanced molecular modeling, bioinformatics, and computational technologies to bear on questions of biomedical interest. The Resource will extend and refine these technologies in response to experimental advances. It will multiply the impact of its work through direct collaborations with experimental researchers, by the distribution of high quality and easily adopted software, and with comprehensive training, service, and dissemination efforts. The Resource has assembled a multidisciplinary team that has focused on modeling in structure-based systems biology, in bio-nanotechnology, and on applications to both membrane transport and cellular mechanics. In the next grant period, the Resource will pursue six specific aims: Develop efficient and widely automated tools for set-up, execution, and analysis of molecular modeling in systems biology, particularly, tools for coarse-graining. Provide comprehensive, advanced, intuitive structure and sequence viewing and analysis software, scalable to the largest biomolecular systems known and accessible for a wide user group. Furnish a scalable, efficient molecular modeling program capable of simulating systems of up to 100 million atoms or up to millisecond duration, at full atomic resolution and flexibly coarse-grained on petascale computers, as well as commodity clusters and laptops. Support the emerging field of bio-nanotechnology through simulation-based """"""""imaging"""""""" and simulation methodlogies and tools capable of representing biomolecular and inorganic materials. Advance biomedical science through collaborations between theoretical and experimental researchers. Enhance service, training, and dissemination, providing a leading edge computational laboratory, continuing hands-on training efforts and compilation of first-rate educational material, as well as maintaining a widely-used web site.
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