Fig. 10

Illustration of cellulose active site occupancies examined using MD simulation. Three simulation cases were conducted for each of the three cellulose catalytic domains, including the ligand-free state (no ligand), the cellononaose-bound state (ligand), and the cellulose Iβ microfibril-bound state (microfibril). Each simulation was conducted in the NVT ensemble at 300 K for 100 ns using explicit solvent (not shown for clarity). The catalytic domain of the protein is shown in gray cartoon. Cellononaose and the cellulose microfibril are shown in red and yellow stick