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Video: The Molecular Sciences Software Institute

In this video from the HPC User Forum in Santa Fe, Daniel Crawford from Virginia Tech presents: The Molecular Sciences Software Institute.

“The Molecular Sciences Software Institute serves as 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 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 award 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, and will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment.”

Prof. T. Daniel Crawford oversees the day-to-day operations of the Institute, including management of the MolSSI Staff and Software Fellows. Crawford’s research expertise includes the development of high-accuracy quantum chemical models for the spectroscopic properties of chiral molecules in both gas and liquid phases. For more than 20 years he has been a lead developer of the PSI quantum chemistry package, which was one of the first electronic structure packages to be distributed under a fully open-source license and is used by thousands of molecular scientists worldwide. He is the 2010 winner of the Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC).

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