An In Silico Analysis of the Binding Modes and Binding Affinities of Small Molecule Modulators of PDZ-Peptide Interactions
Figure 9
Correlation with experiments (PDZ2).
(A) Correlation between experimentally determined binding energy values and binding energy values calculated from MM/PBSA for the energy minimized docked complexes for 2nd PDZ domain of PSD-95 protein. (B) Correlation between experimentally determined binding energy values and binding energy values calculated from MM/PBSA after performing MD simulation on the docked complexes for 2nd PDZ domain of PSD-95 protein.