Supercomputing the emergence of material behavior

Chemists at the University of California, San Diego designed the first artificial protein assembly (C98RhuA) whose conformational dynamics can be chemically and mechanically toggled. The Maverick GPU-based supercomputer at the Texas Advanced Computing Center simulated the system through an allocation on NSF-funded XSEDE, the Extreme Science and Engineering Discovery Environment. The research, published in April 2018 in Nature Chemistry, could help create new materials for renewable energy, medicine, water purification, and more.

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