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

Prof. Shantenu Jha received an NSF award for a project entitled "Collaborative Research:S2I2: Conceptualization of a Center for Biomolecular Simulation". The award is for $131,123 for 1 year and is a collaboration with Stanford, Berkeley, Rice and Rutgers.

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.

This award will examine and explore sustainable solutions to the development, deployment and uptake of software used for Biomolecular Simulations, in accordance with NSF's SI2 Software Strategy. 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.