The general MFCC workflow for the creation of the embedding potential is illustrated in Figure for a protein. In this work, the environment is described by an embedding potential consisting of QM-derived atom-centered multipole moments and polarizabilities, but the same workflow applies to any other distributed/localized property. Starting from a full structure (step 1), proteins are split into amino-acid-based fragments (step 2) by cutting all peptide and disulfide bonds and capping with groups built from the neighboring amino acids. For example, as illustrated in the figure, two bonded amino acids A 1 -A 2 are split into A 1 -c 2 and A 2 -c 1 , where A 1 and A 2 are the original amino acids, and c 1 and c 2 are capping groups made from A 1 and A 2 , respectively. The capping groups mimic the effects of the covalently bonded fragments and saturate the open valencies of the broken bonds.