The five-year grant is a massive boost of support for the multi-university organization of software scientists dedicated to designing and building new, powerful software tools that can help researchers of all stripes tackle wide-ranging, complex, data-heavy issues, such as cancer, diabetes, and Alzheimer’s disease, as well as creating new energy storage systems that can help stem climate change. It also led the creation of an international open-source website that allowed biomolecular scientists from around the world to share computer-aided drug-testing simulations targeting the protein at the center of COVID-19.
The Molecular Sciences Software Institute was founded in 2016 with a five-year, $19.4 million, also from the National Science Foundation. Its members include Iowa State University, Rice University, Rutgers University, the University of Michigan, State University of New York at Stony Brook, the University of Southern California, and the University of California, Berkeley. The creation of the institute was in-part inspired by the White House’s 2015 National Strategic Computing Initiative.
Launched August 1st, 2016, the Molecular Sciences Software Institute (MolSSI), is a multi-university collaboration designed to serve and enhance the software-development efforts of the field of computational molecular science: quantum chemistry, computational materials science, and biomolecular simulation. The MolSSI’s goal is to catalyze new science in chemistry, physics, and biophysics through new software, education, and cooperation.
The Software Scientist Team:
The heart of the MolSSI is a team of software engineering experts, drawn from both newly minted Ph.D.s and established researchers in the molecular sciences, computer science, and applied mathematics. The Software Scientists develop advanced software infrastructure for the use of the global molecular sciences community, train scientists in modern software engineering tools and techniques, and engage the community in the development of new standards for code and data interoperability.
The Software Fellows:
The MolSSI supports and mentors a large cohort of graduate students and postdocs in research groups across the U.S., many of whom have gone on to work in industry. The nearly 100 Fellows selected by the MolSSI to date work directly with the Software Scientists on their own research projects and participate in educational and outreach activities of the Institute.
Community Code Partners:
The MolSSI has partnerships with approximately 40 community codes that span the entire scientific domain, including all the field’s major quantum chemistry and molecular dynamics codes. The MolSSI engages software developers and users of these codes to identify the most important software needs of the community.
The MolSSI Educational Initiative:
The MolSSI has developed a vibrant set of educational resources targeting a broad spectrum of students, from undergraduates and graduates, to postdocs, to established faculty and industrial research scientists. Through dozens of in-person workshops and webinars, the MolSSI has engaged more than 1,200 students in face-to-face instruction, and our online resources reach an average 5,000 students per month.