Fig. 2.

FMO results for the BRD9 in complex with 1, 2, 4 and 5. A Structures of four BRD9 complexes studied. 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