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Title: Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing

The cellular process responsible for providing energy for most life on Earth, namely, photosynthetic light-harvesting, requires the cooperation of hundreds of proteins across an organelle, involving length and time scales spanning several orders of magnitude over quantum and classical regimes. Simulation and visualization of this fundamental energy conversion process pose many unique methodological and computational challenges. In this paper, we present, in two accompanying movies, light-harvesting in the photosynthetic apparatus found in purple bacteria, the so-called chromatophore. The movies are the culmination of three decades of modeling efforts, featuring the collaboration of theoretical, experimental, and computational scientists. Finally, we describe the techniques that were used to build, simulate, analyze, and visualize the structures shown in the movies, and we highlight cases where scientific needs spurred the development of new parallel algorithms that efficiently harness GPU accelerators and petascale computers.
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  1. Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
  2. Univ. of Sheffield, South Yorkshire (United Kingdom)
  3. Cornell Univ., Ithaca, NY (United States); Kavli Institute at Cornell for Nanoscale Science, Ithaca, NY (United States)
Publication Date:
Grant/Contract Number:
SC0001035; AC05-00OR22725; SC 0001035 (K. S., C. N. H., C. M-C.)
Accepted Manuscript
Journal Name:
Parallel Computing
Additional Journal Information:
Journal Volume: 55; Journal ID: ISSN 0167-8191
Research Org:
Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING; 59 BASIC BIOLOGICAL SCIENCES; photosynthesis; parallel molecular dynamics; parallel ray tracing; GPU computing
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1254781