Figure 5.

Per-residue molecular mechanics Poisson-Boltzmann surface area energy decomposition averaged over the last 400 ns of simulation. Cdk2 is chain A, Cyclin is chain B, and pX is chain C. Residues that have a positive (destabilizing) contribution to the binding free energy are shown on the structure in green, and the negative (stabilizing) contribution is shown in blue. Only per-residue contributions above +/−2 kcal/mol are represented on the molecular mechanics Poisson-Boltzmann surface area plots for clarity. Per-residue contributions below these values do not significantly contribute to binding. To see this figure in color, go online.