Supercomputing Material Emergence

What makes kevlar stop a bullet, at the atomic level? The properties of materials emerge from their molecular or atomic structure. Yet many details between the micro and the macro remain a mystery to science. Scientists are actively researching the rational design of targeted supramolecular architectures, with the goal of engineering their structural dynamics and their response to environmental cues. A team of chemists at the University of California, San Diego has now designed a two-dimensional protein crystal that toggles between states of varying porosity and density. This is a first in biomolecular design that combined experimental studies with computation done on supercomputers through an allocation on XSEDE, the Extreme Science And Engineering Discovery Environment, funded by the National Science Foundation. XSEDE awarded the UCSD researchers over a million core hours on the Maverick supercomputer, a dedicated visualization and data analysis resource that uses graphics processing units at the Texas Advanced Computing Center. The research, published in April of 2018 in Nature Chemistry, could help create new materials for renewable energy, medicine, water purification, and more. Study co-authors and chemists Akif Tezcan, Francesco Paesani, and Robert Alberstein of the University of California, San Diego join podcast host Jorge Salazar to discuss the findings.