Fig 3. Catecholate-Mg2+ coordination FES in COMT with respect to C-C-O-H dihedral and Mg-OH distance.
Color bar at right shown in kcal/mol with high free energy regions in excess of 15 kcal/mol shown in white.
Color bar at right shown in kcal/mol with high free energy regions in excess of 15 kcal/mol shown in white.