Fig. 5
Free energy surfaces of trypsin:inhibitor complexes projected onto CV1 and 2. Explicit contour levels in kJ mol−1 are highlighted in the trypsin:N-amidinopiperidine (a) and trypsin:benzamidine (b) energy diagrams by black lines while gradual energy changes are reflected by color. The respective collective variables are defined below each free energy profile. Representative structural snapshots corresponding to the major energy minima specified with the letters a and b in the FES are presented next to the energy diagrams with the ligands shown in cyan, while structures for the additional less prominent energy minima are shown in Supplementary Figure 8
