Large Scale Molecular Modeling of Biomass and the Molecules that Torture It

Michael Crowley, senior scientist at the National Renewable Energy
Laboratory (NREL) in Colorado, will speak as part of the 2010-11 EBI
Seminar Series.

The abstract:

Modeling of cell wall components degrading enzymes has taken on an essential role in the search for both understanding of cell walls and cell wall digestion. Our research is directly connected to the experimental efforts at NREL to understand and design better enzymes, cellulosomes, and pretreatments. This presentation will highlight our work to understand cellulose microfibril shape and morphology, thermodynamics of decrystalization, cellulase processive digestion of cellulose, and cellulosome assembly and function. Our primary successes are to discover the internal hydrogen bonding networks in microfibrils at both room temperature and high temperature, determining both the thermodynamic price for decrystallization of cellulose, and the expulsion of cellobiose from Cel7A cellulase and to suggest ways to improve both the substrate and mutate the enzyme for more efficient digestion.