Table 1.

Free energy of binding (ΔG, kcal/mol) values of laccase-ligand complexes estimated by docking simulations. For each substrate, values more negative than the WT are green-shaded (theoretically resulting in better affinity) and values more positive red-shaded. The most favorable value for each compound is in bold. The column ‘size’ indicates mutations that enlarge the binding pocket; ‘charge’ indicates mutations that alter the charge distribution. The leftmost column indicates the name used in this manuscript for each mutant, M1–M6.