S2I2: Impl: The Molecular Sciences Software Institute

  • Crawford, T. Daniel (PI)
  • Windus, Theresa L. (CoPI)
  • Head-Gordon, Teresa (CoPI)
  • Jha, Shantenu (CoPI)
  • Zgid, Dominika D. (CoPI)

Project Details


The Molecular Sciences Software Institute (MolSSI) is supported by a joint award from the Divisions of Chemistry (CHE) and Molecular and Cellular Biosciences (MCB) and the Office of Advanced Cyberinfrastructure (OAC). Since its launch in 2016, the MolSSI has served as a nexus for the broad computational molecular sciences community by providing software expertise, community engagement and leadership, and education and training. Through a broad array of software infrastructure projects, teaching workshops, and community outreach, the MolSSI catalyzes the scientific advances needed to solve emerging scientific computing Grand Challenges. In its next phase, supported by this award, the MolSSI will capitalize on this success by continuing and extending its efforts for an even broader impact on our community's ability to address key scientific areas, including developing new energy technologies, fighting COVID-19 and future pandemics, developing climate solutions, exploring quantum information sciences, artificial intelligence and machine learning, and developing a more diverse and resilient workforce.

Through the MolSSI's Software Scientists – a team of software engineering experts, drawn from the molecular sciences, computer science, and applied mathematics – the Institute will promote improved interoperability of community codes, easier deployment on heterogenous computing architectures, and greater parallel scalability of existing and emerging theoretical models. The MolSSI will help train the next generation of computational molecular scientists in modern software engineering tools and best practices through its Education Initiative that annually reaches thousands of students worldwide and its Software Fellowship program, which has already benefitted nearly 100 graduate students and postdoctoral fellows across the U.S. The MolSSI's Software Workshop program will bring the community together to identify and address the highest priority challenges and the MolSSI's Discovery, Outreach, and Sustainability programs will provide a key mechanism for community buy-in, provide insight into the needs of the molecular sciences community, and facilitate interactions among its members. The MolSSI's ultimate goal is to enable new science and broader impacts by building a community of molecular scientists prepared to provide solutions to problems impacting national health, social, environmental, and economic challenges.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

Effective start/end date10/1/187/31/26


  • National Science Foundation: $8,910,857.00


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