Scientists Use Computer Simulations to Develop Biofuel Catalysts

American bioenergy scientists are conducting computer simulations of the physical behavior of cellulase enzymes at the Argonne Leadership Computing Facility (ACLF) to uncover how these enzymes can be manipulated to develop superior catalysts for improved biofuel production.

The Illinois-based laboratory is modelling these particular enzymes, produced naturally by some fungi and bacteria, because they are responsible for breaking down the tough plant biomass into simple sugars that can be fermented into bio-ethanol. A molecular-level theory of enzyme "processivity" (the ability to catalyze consecutive reactions), which relates directly to the structural features of enzymes, is currently under development using this approach.

With access to high performance computers, scientists are doing large scale simulations to understand the complex cellulose-to-sugar conversion process and draw possible clues on how to effectively tweak the enzymatic process. The effectiveness of the enzyme modifications can be tested in computer simulations and the results can be used in experiments aimed at developing and validating improved catalysts.