Abstract
Photosynthetic organelles have been optimized by over two billion years of evolution into highly efficient energy-harvesting machines that surpass man-made solar devices in robustness, adaptation to environmental stress, and efficiency of energy conversion. Leveraging a nanoscale network of bioenergetic proteins, these fascinating properties emerge from the confluence of hundreds of biochemical reactions across the entire organelle. I present the first all-atom model of an entire cell organelle, namely that of a bacterial chromatophore. Construction of this model drives pioneering advances in crystallography and electron-microscopy based structure determination techniques, namely through the innovation of molecular dynamics flexible fitting (MDFF) methodologies in xMDFF and ReMDFF (eLife 2016, 5, e16105; JACS 2015, 137, 8810; Acta. Cryst. D 2014, 70, 2344). Multiscale computations starting with this 100 million-atom model deliver novel insights on the organelle's membrane curvature and charge transport properties, mechanisms of light adaptation, and impact on cellular aging. The results have been confirmed employing atomic force microscopy and biochemical assays. Preliminary results are reported in JACS 2016, 138, 12077 and eLife 2016, 5, e09541.
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