Scientists in the Computational Science Center at the National Renewable Energy Laboratory (NREL) and their partners use the latest terascale high-performance computers to probe the complex enzymatic cellulose depolymerization (i.e., breakdown) at the molecular level as biomass is converted to fuels.
For a sustainable and economically viable liquid-fuel economy, America needs a carbon-neutral alternative to fossil fuels. Lignocellulosic biomass (i.e., agricultural residues, energy crops, and wood) could serve as the dominant feedstock for biofuels, if it can be efficiently and economically converted to its component sugars for microbial fermentation. One major obstacle to the use of biomass is the high resistance of crystalline cellulose to chemical and biological deconstruction.
Computer simulations in conjunction with physical laboratory experiments not only help us understand the biological mechanisms, but also guide the development of engineered proteins and enzyme cocktails to make liquid biofuels an economically viable alternative to fossil fuels.
The best way to study highly complex enzymatic production of biofuel is to first reduce the problem to manageable elements. A few of the many pieces of the puzzle include the following:
- Improving the parallel scaling of molecular dynamics simulations
- Developing coarse grain methods for large scale simulations
- Conducting coarse grained simulations of cellulosomes and other complex enzymes
- Simulating cellulose structure and force field development
- Exploring linker chains connecting cellulases and other domains
- Determining the energy required to decrystallize a single chain of cellulose from the various crystalline forms of cellulose.
NREL researchers: Michael Crowley, Mark Nimlos, Gregg Beckham, Lintao Bu, Yannick Bomble, James Matthews, Antti-Pekka Hynninen, Eric Knoll, Avi Purkayastha, Michael Himmel