Collaborative Research: S2I2: Conceptualization of a Center for Biomolecular Simulation

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This award will support the planning for a scientific software Institute in the area of computational chemistry. Molecular simulation is an integral part of contemporary chemistry due to its broad adoption by academic researchers and industries that use molecular mechanics and dynamics methodology to advance their science. The major molecular software programs have been downloaded by every major research university and biotech and pharmaceutical companies, and their wide usage is well exemplified by the ~30% of awarded cycles on the NSF XSEDE platforms. However, development, testing, and validation of biomolecular simulation software, and the realization of high-throughput production runs made available on various hardware architectures, is something that the user community wants and requires, but is not something that has been adequately supported in a sustained way in the academic environment.The planning meetings will enable invaluable graduate training by inviting local graduate students in the computational sciences and provide them an opportunity to understand the landscape of research opportunities at the interface of cyberinfrastructure and biomolecular sciences. The second workshop will examine education, outreach and training opportunities that an Institute of such scale and scope provides. The blueprint for the Institute will highlight multiple inter-disciplinary research problems and agenda; collectively, this will contribute to the training of the next-generation computational scientists and application-oriented cyberinfrastructure experts.