New Insights From Computer Simulations May Improve Biomass Deconstruction


Scientists at the DOE BioEnergy Science Center (BESC) have made a significant step in understanding the recalcitrance of biomass to microbial deconstruction. Microbes that break down plant biomass have large extracellular enzyme complexes, known as cellulosomes, that break down plant cell walls.  The BESC team used computational simulations to understand the binding dynamics of two cellulosome proteins that play critical roles in the assembly of the cellulosome.  The simulations included a typical cellulosome complex and one with mutant proteins that cause a major change in protein-protein recognition sites needed for normal assembly of the cellulosome. This information will help BESC researchers redesign cellulosomal modules that can degrade biomass more efficiently than normal cellulosomes. The research, made possible with computational time on the ORNL Kraken Cray XT5 Supercomputer, has just been published online in the journal Protein Science in a paper titled Building a foundation for structure-based cellulosome design for cellulosic ethanol: Insight into cohesin-dockerin complexation from computer simulation , by Jiancong Xu, Michael Crowley, and Jeremy C. Smith.