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[ccp4bb] Computational Crystallography at the Exascale

Berkeley Lab announces a DOE-funded opportunity for scientists with cross-disciplinary expertise in X-ray crystallography and algorithm development.  ExaFLOP computing will arrive in the next decade, and with it the desire to process some of the most challenging datasets in structural biology.  Our project (“ExaFEL: Data Analytics at the Exascale for Free Electron Lasers”) will create a data processing pipeline specifically for biological diffraction experiments at LCLS-II, using supercomputing resources at NERSC (the National Energy Research Scientific Computing Center at LBNL) to perform real-time data analysis and provide experimental feedback to the beamline, using the Energy Sciences network (Esnet) to transfer Terabyte datasets from SLAC to Berkeley, while anticipating upgrades to lightsources, networks, and supercomputer architecture. Biological diffraction experiments will include XFEL protein crystallography, analysis of diffuse scattering to reveal protein dynamics, and single-particle diffraction.  Our existing software packages (DIALS and cctbx.xfel) will be used as a starting point for the protein crystallography effort.

We seek postdoctoral and project scientist candidates with past experience creating groundbreaking computational methods.  Problem-solving skills in combination with modern code-design practices are a plus.  Details are listed on the LBL career page at 


Nicholas K. Sauter, Ph. D.
Senior Scientist, Molecular Biophysics & Integrated Bioimaging Division
Lawrence Berkeley National Laboratory