Innovative and Novel Computational Impact on Theory and Experiment Award

The Department of Energy’s Office of Science has awarded a cross-disciplinary team  at Oak Ridge National Laboratory with 70 million hours on the Titan supercomputer for a project titled, “Co-evolutionary Networks: From Genome to 3D Proteome.”

The project is one of 33 new awards made through the DOE Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program, which allocates resources at the Oak Ridge and Argonne Leadership Computing Facilities to research initiatives with a high potential for accelerating scientific discovery. The project received one of the largest awards ever focused on computational systems biology.

The research team aims to create an unprecedented view of the 3D interactions among components of the cellular machinery in Populus trichocarpa (black cottonwood), a fast-growing perennial tree that shows promise as a low-cost, sustainable feedstock for biofuels production.

Creating predictive models to ‘see’ structural interactions between proteins and small molecules inside the cell is a complex process that integrates genome-wide associations, co-evolution networks, epistatic networks, homology modeling, molecular dynamics, protein-protein docking, and small molecule-protein docking.

This massive set of new data will increase fundamental understanding of complex phenotypes, identify potential chemical intervention targets for enhancing and disrupting plant systems, and inform future research initiatives.  

The research team includes Dan Jacobson, Julie Mitchell, Gerald Tuskan, Timothy Tschaplinski, and Jeremy Smith of the Biosciences Division as well as Wayne Joubert of the National Center for Computational Sciences at ORNL, Xiaolin Cheng of Ohio State University, and Stephen DiFazio of West Virginia University.