This ACS Sympposium Series title presents recent advancements in the field. Chapters present original research on ab initio molecular dynamics investigation of xylan hydrolysis; simulations of the structure of cellulose; atomistic simulation of lignocellulosic biomass and associated cellulosomal protein complexes; modeling the cellulosome using multiscale methods; meso-scale modeling of polysaccharides in plant cell walls; energy storage in cellulase linker peptides;
QM/MM analysis of cellulase active sites and actions of the enzymes on substrates; molecular simulation methods; and quantum mechanical modeling of sugar thermochemistry.