Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Fig 6
Binding pose metadynamics results for complexes with ampicillin (left) and cefixime (right).
In addition to the ligand RMSD, for each set of simulations, we also report a measurement of the stability of the network of hydrogen bonds in the pre-simulation pose, called the PersScore, and the ligand RMSD for the final frame of the simulation in regards to the initial pose, called the PoseScore. All data shown are averaged over ten replicates. The shading denotes the standard deviation of the RMSD values for each system.