Computational Research Scientist

at  Lawrence Berkeley National Laboratory

Berkeley Lab’s (LBNL) Molecular Biophysics and Integrated Bioimaging Division (MBIB) has an opening for a Computational Research Scientist to join the Structural Biology Department.
In this exciting role, you will apply your expertise in two areas:
1) In the US R24 Diffraction Integration of Advanced Light Source (DIALS) National Resource. DIALS is a mature software project for processing X-ray diffraction images and is a key component of the analysis pipeline at X-ray facilities worldwide that service thousands of users. You will work in close collaboration with a large user community to provide user support, training, and outreach. This will include assisting individual users of DIALS in their local institutions, integrating DIALS in new pipelines at light sources nationwide by working with beamline scientists directly, and supporting existing beamlines through infrastructure, maintenance, and upgrades to the DIALS sources. This includes supporting the large X-ray free electron laser (XFEL) data processing services the National Resource provides.
2) Automate and improve existing software methods for the processing of serial crystallographic data, especially small molecule data collected at X-ray free electron lasers, synchrotron light sources, and MicroED instruments. You will work in close collaboration with teams at Berkeley Lab, University of Connecticut (UConn), and Massachusetts Institute of Technology (MIT). The larger group is researching crystal engineering of hybrid coordination polymers towards achieving rational control over the optoelectronic properties of low-dimensional nanostructures. This position will be focused on the chemical crystallography aspect of the program and will include a substantial research component.
This position has an anticipated start date of January 1, 2025.

DESIRED QUALIFICATIONS:

• A Ph.D. in Biophysics, Bioinformatics, Mathematics, Computer Science, Engineering, Physical Sciences, or a related field.
• Familiarity with small-molecule material design and synthesis.
• Familiarity with general Python scientific data packages such as NumPy, SciPy, and pandas.
• Familiarity with the DIALS and cctbx packages.
• Expertise in protein crystallographic data analysis and small molecule chemical crystallography.
• Well versed in modern coding practices for scientific computing, including algorithm design and evaluation, source code management under a revision control system like git, and incorporation of readable documentation and comments.

LEARN ABOUT US:

Berkeley Lab (LBNL) addresses the world’s most urgent scientific challenges by advancing sustainable energy, protecting human health, creating new materials, and revealing the origin and fate of the universe. Founded in 1931, Berkeley Lab’s scientific expertise has been recognized with 16 Nobel prizes. The University of California manages Berkeley Lab for the U.S. Department of Energy’s Office of Science.
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• Provide outreach, user support, and DIALS dissemination (particularly to synchrotron beamline scientists).
• Code management and optimization, build systems, testing, support of new and emerging detector systems, user interface support, and pipeline support/integration.
• Research methods for improving data analysis of small-molecule serial crystallographic data.
• Lead data collection and processing at X-ray free electron sources.
• Maintain a detailed record of work performed.
• Document and manage code developed using standard source control methods.
• Publish in peer-reviewed journals.
• Present research at seminars and conferences.
• Assist Principal Investigator in developing grant proposals.
• Document and maintain existing and new data processing software, including the cctbx build system.