October 15, 2021 — The Molecular Sciences Software Institute (MolSSI), based in Virginia Tech’s Corporate Research Center, has received a $15 million renewal grant from the National Science Foundation.

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.

MolSSI 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.

“When we launched the MolSSI, we hoped to have a shot at a renewal — the possibility was part of the original call for proposals, and we’re supremely fortunate that the NSF agreed that our success over our first five years warranted a new investment,” said T. Daniel Crawford, lead director of the institute and a University Distinguished Professor in the Department of Chemistry, part of the Virginia Tech College of Science. “The MolSSI is expanding the reach of the computational molecular sciences, but also raising the profile of Virginia Tech in the international scientific community.”

Among their biggest accomplishments during the past year is the launch of the open-source COVID-19 website. For its efforts, MolSSI was named as a finalist for the 2nd Annual .ORG Impact Award by the Public Interest Registry, the organization that manages the .ORG top-level domains. Its nomination comes under the new “Combatting Coronavirus” category, honoring the spring 2020 website launch.

Crawford named three other institute efforts as stand-out accomplishments, including the development of an educational initiative; the development of the Basis Set Exchange, a collaboration between the MolSSI and the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory; and the creation of the Software Fellowship program, through which MolSSI has supported 95 graduate students and postdocs across the United States. Crawford added, “We plan to expand our educational initiative and extend our infrastructure projects to new applications in biomolecular simulation and materials science.”

“Under Dr. Crawford’s leadership, the Molecular Sciences Software Institute works at the cutting edge of computational molecular science – a broad field that includes biomolecular simulation, quantum chemistry, and materials science – supporting a worldwide community of scientists,” said Ron Fricker, interim dean of the College of Science. “MolSSI is an outstanding example of scientific excellence at Virginia Tech, and it exemplifies our ethos of collaborative science for the betterment of humanity.”

MolSSI currently has 12 software scientists and two administrative staff members at its base in the Corporate Research Center. From the renewed $15 million grant, roughly $3 million will be allocated each year for years, with about 70 percent of that remaining at Virginia Tech, said Crawford, who is also the Ethyl Corporation Chair in Chemistry.

“The institute has advanced scientific software infrastructure, education, standards, and best practices on an international scale,” said Dan Sui, vice president for research and innovation at Virginia Tech. “The open-source approach that was developed has not only enabled the molecular science community to spur major breakthroughs, but also set new standards for the entire open science movement.”

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Source: Virginia Tech