Figure 5. Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) analysis. (a) Calculated average binding energies (kJ/mol) for the last 10 ns trajectories of 100 ns simulation of PI3KCG complexed with CB-006-3. (b) PI3KCG amino acid residues binding energy contributions to CB-006-3 for the last 10 ns of the 100 ns simulation. (c) Calculated average binding energies (kJ/mol) for the last 10 ns trajectories of 100 ns simulation of PI3KCD complexed with CB-006-3. (d) PI3KCD amino acid residues binding energy contributions to CB-006-3 for the last 10 ns of the 100 ns simulation. (e) Average binding energies calculated for the last 10 ns trajectories of BRAFV600E complexed with CB-006-3. (f) Residue level binding energy contributions calculated for the last 10 ns frames for BRAFV600E and CB-006-3 simulation. Error bars represent standard deviation (n = 3).
