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Chemical and Biomolecular Engineering

Shukla selected for NCSA Faculty Fellowship

Congratulations to Assistant Professor Diwakar Shukla! He has been chosen for a 2019-2020 Faculty Fellowship from the National Center for Supercomputing Applications (NCSA).

Diwakar Shukla

The NCSA Faculty Fellowship is a competitive program for faculty and researchers at the University of Illinois at Urbana-Champaign which provides seed funding for new collaborations that include NCSA staff as integral contributors to the project.

Shukla and NCSA collaborator Luigi Marini will work on the project, “Enabling Long-Term Reuse of Experimental and Computational Datasets on Protein Dynamics,” which aims to have a transformative impact on how protein science is conducted by experimental and computational research groups.

In Shukla’s proposal, he writes that modern molecular simulations of proteins on high-performance computing resources such as Blue Waters generate extensive atomistic-detailed information about protein dynamics, which could be leveraged for obtaining insights about molecular origin of human diseases, design of therapeutics, bioengineering of plants. However, the key challenge is to convert the terabytes of biomolecular dynamics data generated on supercomputers into a format accessible to an experimental researcher.

“In this proposal, we present an approach that not only generates suggestions for optimal experiments based on simulation data (e.g. for validation of simulations) but also integrates the existing experimental and simulation information to generate comprehensive models of protein dynamics that are missing from the current literature. We have developed algorithms that provide an approach that maximizes information gain for the design of experiments given simulation data. We propose to work with NCSA collaborators to implement a cloud-based platform and a user interface for this proposed service. NCSA will benefit from working on this project by gaining more expertise in applying cyberinfrastructure in the realm of biomolecular dynamics. The biggest impact of the proposed study is that it provides an accessible tool for experimental researchers to help harness the knowledge hidden in the big protein simulation datasets generated using Blue Waters and other high performance computing resources. This work will have a transformative impact on how protein science is conducted by experimental and computational research groups.”

Shukla is among seven named for the 2019-2020 academic school year.
Additional abstracts can be found here.

The National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign provides supercomputing and advanced digital resources for the nation’s science enterprise. At NCSA, University of Illinois faculty, staff, students, and collaborators from around the globe use advanced digital resources to address research grand challenges for the benefit of science and society. NCSA has been advancing one third of the Fortune 50® for more than 30 years by bringing industry, researchers, and students together to solve grand challenges at rapid speed and scale.

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