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Virginia Tech to House Molecular Sciences Software Institute

Saturday, July 30, 2016  
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Virginia Tech will lead a $19.4 million initiative to build a national team of software scientists to design and build new, powerful software tools that can help researchers of all types tackle wide-ranging, complex, data-heavy issues, such as cancer, diabetes, and Alzheimer's disease, as well as create new energy storage systems that can help stem climate change.

The Molecular Sciences Software Institute will be headed by T. Daniel Crawford, professor of theoretical chemistry. The institute will be housed at Virginia Tech’s Corporate Research Center and is expected to bring new jobs for software scientists and new research opportunities for master’s and doctoral students in Blacksburg.

“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 said he has been working for about five years to bring a large federal grant to Blacksburg for the project. He said the scientists involved will use money to create software tools that create “big computational models” that can simulate chemical reactions.

Those simulations can then be used to see how new substances might react with parts of the human body that are too complex to study with something like a microscope, Crawford explained. Chemical simulations can also be a way of looking at how to store energy in a way to fight climate change.

Some anti-tumor drugs on the market started out as computational models and were later developed for use. Scientists in the institute should be able to go even further by creating chemical solutions to a wide variety of problems, Crawford said.

The Molecular Sciences Software Institute is not like the other research institutes created by Virginia Tech, such as the Virginia Tech Transportation Institute or the Institute for Creativity, Arts and Technology. Instead, the new institute will be funded and run by the National Science Foundation and is just housed at Virginia Tech, said Tech College of Science spokesman Steven Mackay.

But all the same, Crawford said he’s hopeful the institute will create highly sophisticated programs that will create ways to fight maladies such as cancer, Alzheimer’s disease or diabetes.

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