Rice has key role in new computational science institute

Molecular Sciences Software Institute will develop tools for complex problems

Rice University is among eight institutions chosen to lead a national effort to transform the field of computational molecular sciences to give scientists new tools to tackle problems that are far too complex to solve with today’s technology, workforce and capabilities.

The Molecular Sciences Software Institute (MolSSI) is funded by a five-year, $19.4 million grant from the National Science Foundation (NSF). It was unveiled today in conjunction with the anniversary of the National Strategic Computing Initiative, a sweeping effort announced by the Obama administration in 2015 to accelerate the development of technologies for high-performance computing, or supercomputing.

Cecilia Clementi

Cecilia Clementi

“Chemistry underpins a broad spectrum of disciplines like materials science, biochemistry, nanoscience, biology and environmental science,” said Rice computational chemist and MolSSI co-director Cecilia Clementi, who will oversee the institute’s programs in both biophysics and international engagement. “Computer simulations play a critical role in revealing the structures and mechanisms that control chemical processes, and there is a growing realization that the most complex and interesting research questions — the grand challenges of our field — can only be tackled with a fundamentally different approach.”

Clementi, Rice’s Wiess Career Development Chair in the Department of Chemistry, senior scientist in the Center for Theoretical Biological Physics, professor of chemistry and of chemical and biomolecular engineering, said computational chemists and physicists have traditionally been self-taught computer programmers who wrote most or all of their computer codes.

“Frontier science questions such as catalyst design, disordered protein dynamics and charge transfer cannot be tackled piecemeal with small pieces of software,” Clementi said. “There are many ideas that need to be integrated. We need to develop standards and benchmarks. We also need the help of software engineers who have training in molecular science and who can help us port software to run on today’s most powerful supercomputers.”

Peter Rossky, dean of Rice’s Wiess School of Natural Sciences, said, “The creation of an NSF institute to focus specifically on advancing computational tools for understanding molecular-scale processes recognizes the major impact that computational science is having in the chemical, biological and materials sciences. Rice has one of the very strongest faculties anywhere in computational molecular science, and we are proud that Professor Clementi has taken on a leadership role in this unique new national effort.”

MolSSI, which will be based at Virginia Tech, will develop a team of software scientists to design and build new powerful software tools that can help researchers tackle wide-ranging, complex, data-heavy issues such as cancer, diabetes and Alzheimer’s disease and create new energy-storage systems that can help stem climate change, said Virginia Tech chemist and institute director T. Daniel Crawford.

“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,” Crawford said.

Crawford and Clementi will have collaborators at six other U.S. universities, including Iowa State, Rutgers, Stanford, Stony Brook, the University of California-Berkeley and the University of Southern California. Researchers from these institutions will serve as co-directors who will be assisted by an advisory board of experts from academia, government research centers and private industry in the U.S., the United Kingdom, Europe and Asia.

Rajiv Ramnath, program director in NSF’s Division of Advanced Cyberinfrastructure, said MolSSI and other programs announced today “will ultimately impact thousands of researchers, making it possible to perform investigations that would otherwise be impossible and expanding the community of scientists able to perform research on the nation’s cyberinfrastructure.”

Crawford estimated it will take two years for the institute to become fully operational. He said half of the institute’s funding will support the hiring of an initial dozen employees, including software scientists, computational chemists, computer scientists and applied mathematicians who will develop software frameworks, interact with community code developers, collaborate with partners in cyberinfrastructure, form coalitions with industry, government labs and international efforts and ultimately serve as future experts and leaders.

“Some of the complexities include figuring out how to make the many astonishingly complicated programs across the computational molecular sciences community work together — communicate data and share functionality — in order to tackle more sophisticated scientific questions,” Crawford said.

Enhancing research in molecular science and molecular nanotechnology is among Rice’s strategic initiatives for the university’s second century.




About Jade Boyd

Jade Boyd is science editor and associate director of news and media relations in Rice University's Office of Public Affairs.