Since the advent of large-scale computers, molecular simulation has addressed problems that match the capacity of the hardware and have taken research from the hundreds of atoms and picoseconds to millions of atoms and microseconds with many advances in simulation and sampling methods. This presentation will review some of the advances and how they have enabled the current research that is being applied to biological conversion of biomass to renewable fuels. 20 years of advances in parallel simulation, carbohydrate force fields, and advanced sampling methods that have led to discoveries in cellulose, cellulases, and hemicellulose bring us to a point where whole cell-wall constructs can be simulated and essential questions about structure be studied. We present remarkable findings about cellulose structure and behavior under various conditions, the source of cellulose twisting and untwisting, the mechanism of action of cellulase Cel7A, interactions of cellulose binding modules with cellulose, cellulosomal assembly, and cell wall component interactions, and how the advances have enabled these findings.

Milestones in simulation of plant cell-wall carbohydrates and biofuel-related enzymes

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.