Molecular Dynamics and Metadynamics Simulations of the Cellulase Cel48F

Figure 4

Snapshot at 5 ns showing the Cα atoms (spheres) of the most frequently hydrogen-bonded residues within Cel48F. By the yellow and magenta colors are represented the residues candidate to be mutated and the residues that cannot be mutated, respectively. The residues W411 and W417 are presented by its importance in the aromatic contact with the sugar chain. For clarity, the apolar hydrogen atoms in the sugar chains are not shown.