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Chemistry and computer coding brought together in NSF-funded institute

Acceleration of software advances for chemists sought

by Elizabeth K. Wilson
April 10, 2017 | A version of this story appeared in Volume 95, Issue 15

A computer graphic showing ion channels.
Credit: Matthew Harrigan and Vijay S. Pande
A snapshot from a molecular dynamics simulation of ion channels. MolSSI’s research will improve codes for such simulations.

A new computational chemistry software institute, the first of its kind funded by the National Science Foundation, aims to bring software development in the field up to speed with rapid advances in computer hardware.

The Molecular Sciences Software Institute (MolSSI), based at Virginia Tech, celebrated its launch with a reception on April 4 at the ACS national meeting in San Francisco.

With a five-year budget of $19.2 million, MolSSI is assembling a staff of research scientists, including coding experts, chemists, and mathematicians. They’ll occupy about 640 m2 at Virginia Tech, MolSSI director and Virginia Tech chemistry professor T. Daniel Crawford told C&EN.

The advanced software code that results from this project will be open source, Crawford said. “What we’re trying to do is develop frameworks and infrastructures that the whole community can use.”

The need for such a research effort has long been apparent, Crawford explained. The software that is used to model structures, examine molecular dynamics, and predict reaction outcomes has lagged behind advancements in computer hardware by about 10 years.

“I realized our community was really facing a crisis in that our software development was not keeping up with the massive changes in hardware,” he said.

Crawford and his colleagues approached NSF in 2010 with the idea for an institute to close this gap. After seven years of workshops and talks, NSF agreed to support the project. Unlike most projects that NSF funds, Crawford explained, the agency will work closely with MolSSI to help the project succeed.

MolSSI will serve as a model for the possible development of other such institutes in other fields, Evelyn Goldfield, program director for NSF’s Division of Chemistry, said at the launch celebration. “We are the guinea pigs,” she said.

In addition to funding the research science staff, MolSSI is awarding fellowships to young researchers in computational chemistry. At the reception, Crawford announced the first 10 recipients, culled from 54 applicants. They’ll be funded for two years, working in research groups around the country.

Teresa Head-Gordon, a member of MolSSI’s board of directors and a chemistry professor at the University of California, Berkeley, said one of her projects will be to create a master’s program in software engineering and molecular science at UC Berkeley.

MolSSI will also be holding workshops. For instance, a workshop at the Asilomar Conference Grounds in Pacific Grove, Calif., next month will focus on quantum chemistry software packages.

The institute hopes it will be able to extend its funding from the initial five years to 10 years.

“The long-term sustainability is a major issue for us,” Crawford said. “It’s essential that the time horizon be well beyond” five years.



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