ATS Seminar Series: Abhishek Singharoy

The Advanced Technologies Section (ATS) of the National Center for Computational Sciences at ORNL is a world leader in developing and deploying scientific and technical solutions for leadership-class computing environments. The R&D activities of ATS are organized around designing and deploying leadership class systems, developing artificial intelligence solutions for science and smart facilities of the future, and stewardship of data and workflows at scale to enable science. The ATS Seminar Series is a forum for learning from experts and engaging with collaborators to advance their scientific mission.

Seminar Title:

Integrated Cyberinfrastructure for Ensemble CRyo-Em Applications & Modeling (ICE-CREAM)

Integrative modeling is an area of rapid methodological developments, wherein, atom-resolved structures of biological systems are determined by merging data from multiple experimental sources with physics and informatics-based approaches. These elegant fitting, learning and inferencing methodologies have been successful in resolving a range of structures, starting with soluble and membrane proteins up to sub-cellular complex architectures. The integrative models routinely make it to top positions at the CASP, EMDB and PDB competitions, serving a diverse cross-section of the Biophysics community. Yet, the dearth of cyberinfrastructure renders these modeling tools unresponsive to parallelization and scale necessary to model longer timescales and larger multi-domain structures. We are designing and implementing the Integrated Cyberinfrastructure for Ensemble CRyo-Em Applications & Modeling (ICE-CREAM) to support a wide range of temporal duration representing the uneven data resolutions that underpin the multi-model picture of cryo-EM density. This implementation will break free of the traditional high-performance computing execution model that assumes singular jobs and static execution of tasks and data, to one that is fundamentally designed for data-integration and assimilation across different scales, quality and sparsity.

Speaker:

Abhishek Singharoy

Assistant Professor, Arizona State University

Dr. Abhishek Singharoy is an Assistant Professor in the School of Molecular Sciences at Arizona State University. His research is at the confluence of statistical mechanics, molecular biology, hybrid modeling and large-scale computer simulations. The unified theme of Singharoy laboratory’s research is to combine rigorous statistical mechanical methodologies with state-of-the-art computational approaches for capturing cell-scale biological responses with atomic precision.  Prior to joining ASU, Dr. Singharoy was a Postdoctoral Fellow in the Beckman Institute at the University of Illinois at Urbana-Champaign where he developed methods for obtaining all-atom structures from low resolution X-ray crystallography data and used high performance computing for all-atom simulations of large macromolecular complexes. His research has been heavily funded by the NSF CAREER award, NIH, the Gordon and Betty Moore Foundation and the Flinn Foundation.

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