The Molecular Sciences Software Institute

The Molecular Sciences Software Institute

Title: The Molecular Sciences Software Institute

Speaker: T. Daniel Crawford

Date: September 12, 2016

Time: 2:30pm

Location: NASA/LaRC, Pearl Young

Welcomed by: Joe Morrison, NASA LaRC

Doug Stanley, NIA

Abstract: The Molecular Sciences Software Institute (MolSSI) is a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. The Institute, which was recently funded by the National Science Foundation as part of the White House’s National Strategic Computing Initiative, will spur significant advances in software infrastructure, education, standards, and best-practices that are needed to enable the molecular science community to open new windows on the next generation of scientific Grand Challenges, ranging from the simulation of intrinsically disordered proteins associated with a range of diseases to the design of new catalysts vital to the global chemical industry and climate change.  The MolSSI will enable the computational molecular science community to work together to leverage its diverse capabilities that will reduce or eliminate the gulf that currently delays by years the practical realization of theoretical innovations. Ultimately, the Institute will enable computational scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp.  This lecture will provide an overview of the Institute’s structure, goals, and vision.

Bio: T. Daniel Crawford is the Ethyl Corporation Professor of Chemistry at Virginia Tech and the Director of the Molecular Sciences Software Institute.  His research focuses on the development and application of advanced quantum mechanical electronic structure methods for predicting the spectroscopic properties of molecules in complex environments.  His group is among the principal development teams of PSI4, one of the first open-source quantum chemistry packages (   Prof. Crawford received his Bachelor of Science from Duke University in 1992 and his Ph.D. from the University of Georgia in 1996.  Following a postdoc at the University of Texas, he was appointed assistant professor of chemistry at Virginia Tech in 2000 and promoted to full professor in 2009. He is the recipient of the 2010 Dirac Medal of the World Association of Theoretical and Computational Chemists, the 2012 Virginia Tech Alumni Award for Research Excellence, a 2003 Cottrell Scholar Award from the Research Corporation for the Advancement of Science, a 2002 CAREER award from the National Science Foundation, and numerous teaching awards.




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