Please join us December 6th to hear Abhishek Singharoy, from Klaus Schulten's lab at the Beckman Institute and University of Illinois at Urbana Champaign, present on xMDFF, a new molecular dynamics flexible fitting-based approach for determining structures from low-resolution crystallographic data.
Postdoctoral Fellow, Klaus Schulten's Group
Beckman Institute and University of Illinois at Urbana Champaign,
Host: Jason Key
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 organelle. I present the first all-atom model of an entire cell organelle, namely that of a bacterial chromatophore. Construction of this model drove pioneering advances in crystallography and electron-microscopy based structure determination (eLife 2016, 5, e16105; JACS 2015, 137, 8810; Acta. Cryst. D 2014, 70, 2344). Multiscale simulations starting with this model deliver novel insights on the organelle's membrane curvature and charge transport properties, mechanisms of light adaptation, and impact on cellular aging. Preliminary results are reported in JACS 2016, 138, 12077 and eLife 2016, 5, e09541.
For more information on this approach, see these relevant papers and additional information posted on Dr. Roy's website and the overview posted on the Theoretical and Computational Biophysics Group website.
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