Figure 1.

Equilibrium geometry configurations obtained for (a) MMP-9–Inh^pro and (b) MMP-9–Regasepin1 complexes; distances are shown in angstroms (Å). For the MMP-9–Regasepin1 complex, the distances in parentheses were obtained in QM/MM minimization with the BLYP/GPW-QZV2P and CHARMM approaches. Panel c illustrates variations in the distance between the nitrogen atom of His1 and the Zn²⁺ along the MD trajectory in the MMP-9–Regasepin1 complex. Here and in Figures 2 and 3, the green, blue, red, white, and light blue colors correspond to carbon, nitrogen, oxygen, hydrogen, and zinc atoms, respectively.