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Day of the Living Cell: Supercomputers Reveal Molecular Design Principles of Photosynthesis
James Phillips, University of Illinois | Abhishek Singharoy, Arizona State University
We'll discuss developing the highly parallel molecular dynamics code NAMD for current and upcoming machines, followed by an accessible presentation of results from a decade of work that paves the way to first-principles modeling of whole living cells. One of the many ambitious research projects begun by the late Klaus Schulten was to model, simulate, and ultimately understand the photosynthetic apparatus of bacteria, from the scale of individual atoms to that of the entire cell. The GPU-accelerated supercomputers of Oak Ridge National Laboratory running NAMD have been critical to enabling progress in this continuing work.