Protein residues within a radius of 5 Å from the ligand atoms were included in the FMO calculations. The C-terminal carboxylic acid of the peptide was capped with N-methylamine, and the N-terminal position acetylated while maintaining the geometry of the neighboring residues. A given amino acid, along with its side chain, C-alpha, and backbone NH, and the carbonyl group of the adjacent amino acid, define each FMO fragment. Fragmentation was carried out according to a well-established fragmentation strategy inspired from Facio, 42 in a fully automated high-throughput python code ().