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A Chemistry professor’s effort to fast-track drug discovery

The Department of Chemistry’s T. Daniel Crawford last year launched the $19.4 million National Science Foundation-funded Molecular Sciences Software Institute, designed to build new, powerful computational modeling software tools that tackle large-scale issues, such as cancer. 

Crawford’s national institute will dedicate itself to saving lives, using new software modeling to target complex, data-heavy problems related to cancer, diabetes, and Alzheimer’s disease, in addition to potentially creating new energy storage systems that may help stem climate change. Crawford said creating virtual models rather than physical testing can cut the long stretch of time that it takes industry to design, build, and test new materials or devices, be it for the healthcare or environmental industries. 

Announced in summer 2016, the institute officially launched in April at the American Chemical Society’s conference in San Francisco. The institute opened its headquarters at Virginia Tech’s Corporate Research Center in March, and began hiring software scientists and searching for graduate student and post-doctoral fellows. In the coming months, a dozen employees are expected to join the institute, including software scientists, computational chemists, computer scientists, and applied mathematicians. 

Joining Crawford are researchers from Iowa State University, Rice University, Rutgers University, Stanford University, Stony Brook University, University of California Berkeley, and the University of Southern California. The researchers will serve on a board of directors, with an additional advisory board to be appointed, culling from academia, government research centers, and private industry. 

Crawford said he was inspired to create the new group following former President Barack Obama’s National Strategic Computing Initiative, launched in 2015. 

“The Molecular Sciences Software Institute will serve as a nexus for science, education, and cooperation serving the community of computational molecular scientists—a broad field including biomolecular simulation, quantum chemistry, and materials science,” said Crawford, a specialist in the field of computational chemistry, where computer simulations are used to test theoretical chemical interactions. 

Crawford also sees opportunities for the institute to become independent, and go global, connecting experts from the United States to those in the United Kingdom, the European Union, Scandinavia, and Japan.