The crystal structure of BRAF with dabrafenib as co-crystallized ligand, PDB-ID: 4XV2, was downloaded from the RCSB protein data bank (PDB). The protomeric structure (chain A) was prepared for MD with an in-house Python script using Modeller for modelling missing residues to match the canonical sequence (UniProt identifier: P15056-1), but for the position V600 mutated to E. Here, the coordinates for atoms present in structure 4XV2 are kept fixed and only the missing loops (plus one adjacent residue, to avoid unrealistic geometries caused by ambiguous termini atom positions) are modelled. The complexes with the three metabolites CDB, HDB, and DDB are generated by docking them with PLANTS into the previously generated complete protein structure with dabrafenib as an anchor. Hydrogen atoms of the respective ligands were modeled with OpenBabel at pH 7. This results in zero net charge for DB, HDB, and DDB and a negative net charge for CDB, due to the deprotonated carboxy group.