Oak Ridge National Laboratory uses supercomputer to simulate breaking down cellulose with enzymes

February 17, 2016 |

In Tennessee, researchers at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) created one of the largest biomolecular simulations to date—a 23.7-million atom system representing pretreated biomass (cellulose and lignin) in the presence of enzymes. The size of the simulation required Titan, the flagship supercomputer at the Oak Ridge Leadership Computing Facility (OLCF), a DOE Office of Science User Facility, to track and analyze the interaction of millions of atoms.

The research, led by Jeremy Smith, a Governor’s Chair at the University of Tennessee (UT) and director of the UT-ORNL Center for Molecular Biophysics, revealed in atomistic detail why lignin is such a problem: Not only does it bind to cellulose in the preferred locations sought by enzymes, but lignin also attracts and occupies the cellulose-binding domain of the enzymes themselves.

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Category: Research

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