International Research Fellowship Program: Biomass-Derived Fuels: Modeling and Simulation of Enzymatic Processes

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0700080PfaendtnerThe International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.This award will support a twenty-four-month research fellowship by Dr. Jim Pfaendtner to work with Dr. Michele Parrinello at ETH in Zurich, Switzerland.Securing an abundant supply of clean, renewable energy is without question one of the greatest challenges facing scientists in this century. The alarming consumption of fossil fuels contributes to climate change and geopolitical instability and, moreover, is highly unsustainable. In practical terms, there is no solution to the coming ``energy crunch'', given limited supplies and the high growth rate in oil consumption in the west and the developing world. Our energy portfolio now contains, by some estimates, as little as 8% from renewables, but this contribution must grow dramatically in the future in order to address the energy needs of society. One main area of growth in the renewable energy portfolio will be from biomass-derived fuels. Two main obstacles currently preventing the broad use of biomass in the production of fuels are 1) non-productive lignin-enzyme binding that slows catalysis and 2) the lack of efficient enzymes that can digest robust materials within plant cells. Experimental techniques alone cannot sufficiently address these problems due to difficulties in measuring the rates of elementary reactions and enzyme motions on the time scale of their dynamics. The object of the proposed work is to develop a new modeling framework to probe these phenomena using coarse-grained molecular simulation and new free-energy sampling methods. The PI and host are building new multiscale models that propagate atomic-level information to time/length scales relevant to the production of biofuels. This new modeling framework is being used to study structure-property relationships in the lignin/cellulase system as well as to investigate the enzymatic digestion of xylan by endo-beta-1,4-xylanase. The clear impact of this work on society will be an improved understanding of how to obtain sustainable fuels from biomass. Society has an enormous dependence on energy and fuels in all aspects of life. Other than burning fossil fuels, we currently have no developed technologies that can meet our energy needs. As such, developing sustainable fuels is critically important in sustaining our way of life.