Molecular Sciences Software Institute Receives US $ 15 Million NSF Grant


October 15, 2021 – The Software Institute for Molecular Sciences (MolSSI), based in Virginia Tech’s Corporate research center, received a $ 15 million extension grant from the National Science Foundation.

The five-year scholarship is a massive boost to the cross-university organization of software scientists dedicated to developing and developing new, powerful software tools that can help researchers of all stripes tackle far-reaching, complex, and data-intensive problems, such as cancer , Diabetes and Alzheimer’s, and the creation of new energy storage systems that can help curb climate change. It also led to the creation of one international open source website This enabled biomolecular scientists from around the world to share computerized simulations of drug tests 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, University of Michigan, State University of New York at Stony Brook, University of Southern California, and University of California, Berkeley. The establishment of the institute was inspired in part by the 2015 National Strategic Computing Initiative of the White House.

“When we launched MolSSI, we were hoping to have a chance of renewal – the opportunity was part of the original call for proposals, and we are very fortunate that NSF has agreed to our success in the warrants a new investment in the first five years. ”said T. Daniel Crawford, Executive Director of the Institute and distinguished university professor in the Institute of Chemistry, Part of Virginia Tech College of Science. “MolSSI extends the reach of computational molecular science, but also raises Virginia Tech’s profile in the international scientific community.”

Her biggest accomplishments over the past year include the launch of the open source COVID-19 website. For its efforts, MolSSI was named a finalist for the 2nd annual .ORG Impact Award by the Public Interest Registry, the organization that manages the .ORG top-level domains. His nomination falls into the new category “Fighting the Coronavirus” in honor of the website launch in spring 2020.

Crawford cited three other efforts by the institute as outstanding achievements, including the development of an educational initiative; the development of the Basis Set Exchange, a collaboration between 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 PhD and postdocs in the United States. Crawford added, “We plan to expand our education initiative and expand our infrastructure projects to new applications in biomolecular simulation and materials science.”

“Under the direction of Dr. Crawford, the Molecular Sciences Software Institute, is at the forefront of Computational Molecular Science – a broad field that includes biomolecular simulation, quantum chemistry, and materials science – and supports a global community of scientists, “said Ron Fricker, Interim Dean of the College of Science. “MolSSI is a prime example of scientific excellence at Virginia Tech and exemplifies our ethos of collaborative science for the benefit of humankind.”

MolSSI currently has 12 software scientists and two administrative staff at its base in the Corporate Research Center. The $ 15 million renewed grant will provide approximately $ 3 million each year, with approximately 70 percent remaining with Virginia Tech, said Crawford, who is also the chemistry chair for Ethyl Corporation.

“The institute has advanced scientific software infrastructure, training, standards and best practices internationally,” said Dan Sui, vice president of research and innovation at Virginia Tech. “The open source approach we developed has not only enabled the molecular science community to achieve major breakthroughs, but also set new standards for the entire open science movement.”

Source: Virginia Tech


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