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Nicholas Sauter

Computer Senior Scientist

Molecular Biophysics and Integrated Bioimaging

  • Structural Biology

Building: 33, Room 343
Mail Stop: 33R0345
Phone: (510) 486-5713
NKSauter@lbl.gov

Research Interests

Serial crystallography at modern lightsources, especially X-ray free electron lasers (XFELs), has allowed us to examine the time evolution of biomolecules, while avoiding the radiation damage commonly experienced with earlier single-crystal techniques. My group is developing the computational techniques needed to process XFEL data. One important target is photosystem II, where an extremely detailed structural description of the sunlight-driven water splitting process is emerging, based on work with collaborators in MBIB Division and elsewhere. Indeed, we hope to understand the sequential transfer of single electrons, using special diffraction experiments performed at the X-ray absorption edge of the Mn cofactor atoms. This entirely new analysis technique for metalloproteins will be enabled by cctbx.xfel, our open-source data processing package.

These challenging crystallography problems require ultrafast X-ray imaging detectors that produce massive datasets (100 TB/day), requiring radically scaled-up computer resources. Within the Exascale Computing Project (ECP) we have implemented a processing pipeline that utilizes GPU nodes at national supercomputing centers such as NERSC, thus turning around large datasets within a matter of minutes so experimental decisions can be made during data collection.

Profoundly detailed algorithms are needed to analyze every pixel of the diffraction pattern, using a Bayesian framework to “solve the inverse problem” to infer the best physics parameters that describe the data. For situations where we do not know the deterministic model, we are experimenting with machine learning approaches.

Selected Publications

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Researchers Capture Elusive Missing Step in Photosynthesis

May 5, 2023

After decades of effort, scientists have revealed atomic-scale details of the water splitting step of photosynthesis, the chemical process that generates the air we breathe. The latest work adds to our understanding of photosynthesis and will aid the development of fully renewable alternative energy sources.

A Machine Learning Pipeline for Interpreting Large Tomography Datasets

January 27, 2023

A team of Berkeley Lab scientists has developed a machine-learning pipeline to facilitate segmentation of tomograms of cell membrane structures. The project was an LDRD-funded collaboration among Chao Yang from the Applied Mathematics and Computational Research Division, and Nick Sauter and Karen Davies from the Molecular Biophysics and Integrated Bioimaging (MBIB) Division.

Crystallography for the Misfit Crystals

January 19, 2022

Nicholas Sauter, a computer senior scientist in the Molecular Biophysics and Integrated Bioimaging (MBIB) Division, is co-leading a team working to provide a better way for scientists to study the structures of the many materials that don’t form tidy single crystals. Their new technique, called small-molecule serial femtosecond X-ray crystallography, or smSFX, supercharges traditional crystallography with the addition of custom-built image processing algorithms and an X-ray free electron laser (XFEL). In a paper published in Nature, the team demonstrated proof-of-principle for smSFX and reported the previously unknown structures of two metal-organic materials known as chacogenolates.

For more Nicholas Sauter news items »

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