Collaborative Research: Cyberinfrastructure for Next Generation BiomolecularModeling

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Teresa Head-Gordon and Martin Head-Gordon of the University of California at Berkeley, Vijay Pande of Stanford University, and Jay Ponder of Washington University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This collaborative project includes extensive development and validation of polarizable force fields for use in biomolecular simulations, public distribution of resulting software components and parallelized computer codes, and workshops to disseminate these tools to the research community.Biomolecular simulations lie at the heart of physically-driven, atomistic approaches to protein/water dynamics. Empirical force fields are at the core of such simulations, and together with the computer programs that employ them, they define the central cyberinfrastructure in this field. Outcomes of this project include publicly available parameter sets and software, along with workshops for dissemination.