ORNL narrows gap between modeling, experiments for biofuels

In Tennessee, Oak Ridge National Laboratory is working on bringing supercomputer simulations and experimental results closer together by identifying common “fingerprints.”  ORNL’s Jeremy Smith collaborated on devising a method that reconciles the different signals between experiments and computer simulations to strengthen analyses of molecules in motion. The research will be published in the Proceedings of the National Academy of Sciences.

The new method solves the problem by calculating peaks within the simulated and experimental data, creating distinct “dynamical fingerprints.” The technique, conceived by Smith’s former graduate student Frank Noe, now at the Free University of Berlin, can then link the two datasets.  Supercomputer simulations and modeling capabilities can add a layer of complexity missing from many types of molecular experiments.

Combining the power of simulations and experiments will help researchers tackle scientific challenges in areas like biofuels, drug development, materials design and fundamental biological processes, which require a thorough understanding of how molecules move and interact.  The collaborative work included researchers from L’Aquila, Italy, Wuerzburg and Bielefeld, Germany, and the University of California at Berkeley. The research was funded in part by a Scientific Discovery through Advanced Computing grant from the DOE Office of Science.

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