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Research

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Catalysis

QM and MM simulations of: MerA/MerB and Cellobiohydrolase.

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Biomass Recalcitrance

Petaflop computers employed to unlock the secrets of biomass recalcitrance, the bottleneck preventing sustainable biofuel production.

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Cellulosome

Computer Simulation of Cohesin-Dockerin Complex

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Petascale MD

Scaling of Multimillion-Atom MD Simulation on Petascale Supercomputers

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