Using petascale resources, this project is investigating two related bioenergetic processes relevant to green energy and biomedical technologies: the harvesting of solar energy in a photosynthetic organelle and energy conversion in mitochondrial respiration.
Much of the energy used in fundamental cellular functions for most life on Earth is provided either by the absorption of sunlight in light-harvesting membrane domains of plants and bacteria, known as chloroplasts in plants, or through the intake of nutrients in higher organisms. Biomolecular simulations of an entire photosynthetic apparatus, such as the chromatophore, or that of the respiratory complexes require petascale computing resources in order to reveal, on the one hand, how the function of hundreds of proteins are integrated across an entire network, and, on the other hand, how efficient energy conversion is achieved in nature.
Using atomic-level molecular dynamics, the research team will perform simulations of an entire photosynthetic organelle, the 100-million atom chromatophore. The chromatophore simulations will provide insight into how requirements for structural stability, assembly, supramolecular organization, and efficient light-harvesting are balanced by photosynthetic systems and how competing functional constraints are met at the organelle scale. Additionally, the team will simulate Complex I, one of the most prominent bioenergetics systems in eukaryotic organisms, to explore the mechanism for efficient membrane-wide electron and proton transfer processes, a key step in the life-sustaining yield of ATP to biological cells.
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