Project Summary In 2010, Pittsburgh Supercomputing Center (PSC) and D. E. Shaw Research (DESRES) partnered to make the Anton special-purpose molecular dynamics (MD) supercomputer available to the national biomedical research community for the first time. Anton enabled researchers to simulate biomolecular systems two orders of magnitude faster than any conventional supercomputer, allowing researchers access to the critical multi-microsecond and longer timescales on which most biologically-significant molecular processes take place. In 2016, with operational support from NIH, DESRES made available a next generation Anton 2 system at PSC at no cost. This multimillion-dollar gift from DESRES, with NIH support, provided a unique opportunity for researchers to tackle even more groundbreaking biological questions. The primary goal of this project is to provide the national biomedical research community with access to the next-generation Anton system — Anton 3. Anton 3 will provide an order of magnitude increase in simulation speed with respect to Anton 2, as well as a ten-fold increase in the maximum chemical system size, up to seven million atoms. Since demand for Anton 3 will be high, our goals are focused not only on providing access but also on maximizing the value of this limited resource to the community — recognizing that the creativity of the broad, diverse biomedical research community is one of our most powerful resources for innovation. Anton 3 will be integrated as an NSF ACCESS resource provider, and the accessibility and impact of Anton 3 will significantly increase by engaging in their broadening participation, outreach, and training programs. Through these outreach efforts, researchers at many more institutions will have the opportunity to use Anton 3, especially researchers from traditionally underrepresented groups in biomedical research. In addition, the hundreds of long-timescale MD trajectories researchers generate on Anton systems constitute a unique and valuable data collection that can be used to gain additional biomedical knowledge and advance the application of machine learning protocols to augment molecular dynamics simulations. These important datasets will be available to researchers and educators worldwide through a web portal and co-located on the PSC’s Bridges-2 and Neocortex systems for classroom instruction and research, including reanalysis, machine learning, and data mining.

Project Narrative The Anton 3 supercomputer and data resource to be deployed at the Pittsburgh Supercomputing Center, through this award and in partnership with D. E. Shaw Research, will enable researchers to simulate larger and more complex biomolecular systems hundreds of times faster than any other resource available to the biomedical community and will make the resulting simulation data readily available to all. This powerful and unique resource will bring unprecedented understanding of fundamental processes of biology, leading to better ways to treat disease and improve quality of life.