The Computational Modeling Component Project is charged with using the diverse data collected by other Projects within the Program Project, creating three dimensional models that summarize the data, and also offer insight into the data that suggest new experiments for clarification or testing of structural hypotheses. As such, it serves as a critical glue between the other Projects, and acts to summarize the overall interpretation of the data collected within the Program. However, computational modeling is an active research area, and this Project touches upon many open questions, including (a) the problem of generating ensembles of models to explain data sets that are not consistent with any single static conformation, and (b) the problem of using structural models (built based on both geometric and energetic criteria) to inform experimental design. Towards that end, the Computational Modeling Project has three specific aims: (1) to compute static three-dimensional models from the data collected by Component Projects, (2) to augment static models with ensemble and dynamic information as necessary to explain the experimental data, and (3) to use the resulting models to generate new experiments (in collaboration with other Projects) that either test or clarify the structural models that are built. The proposed Component Project will therefore conduct basic research in the uses of computational modeling to integrate diverse data sources and in methods for tightly coupling computational modeling with experimental design. The results of computational modeling will be stored and disseminated by the Bioinformatics Core, as for all data collected within this Program Project.
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