Fig. 3.

FMO results for the BRD4 in complex with 2 and 4. A Extension further into the water network displaces water #4 and causes the waters #0 and #3 to rearrange. B Energetic contributions of individual water molecules to the stability of the overall water network. C FMO-PIE generated contribution to ligand binding energy in kcal/mol per fragment residues. Red indicates favourable interaction energies, whereas green indicates unfavourable interaction energies. The sum of these interactions is shown in Table 1 as Ligand PIE