Biophysical origins of biomass recalcitrance to hydrolysis.
Plant cell wall structure has come under renewed interest recently in the context of bioethanol production from enzymatic hydrolysis of lignocellulosic biomass. Cellulose microfibrils embedded in a matrix of polysaccharides as well as lignin provide structural rigidity and protection to plant cells.
The two main physical factors contributing to biomass "recalcitrance", the natural resistance of plant cell walls to degradation, are, firstly, that cellulose is found in compact crystalline fibril structures which impede enzymatic access. Secondly, matrix polysaccharides and lignin coat the cellulose fibril and act as a physical barrier preventing enzymes from reaching the cellulose.
Computer simulation is a powerful tool for complementing experiment in obtaining an understanding of the molecular-level structure and dynamics of lignocellulose. In this context, our group is working towards a computational model of lignocellulose and a deeper understanding of the degradation processes.
MD Simulation of Biomass
Simulation of Cellulose Solvated in Ionic Liquids
Catalytic Mechanism of Cellobiohydrolase CelS