• QM/MM calculations

Catalytic reaction mechanism of the VIM-1 metallo-beta-lactamase enzyme in complex with the antibiotic Meropenem (reference article).

  • MD simulation

Molecular Dynamics simulation (100 ns) without harmonic restrictions for the VIM-1 metallo-beta-lactamase enzyme (PDB code 5N5I).

Trulli
Fig. TK enzyme (PDB code 4KXY). Charged residues around of the active site.