“…By our DFT calculations, HOMOs of the tested peptides are located at their active amino acids, that is, Cys, Trp, Met, or Tyr (see Figure 2 ). The HOMOs of some peptides including EAAY, PMRGGGYHY, PMRGGYHY, PMRGYHY, PMRYHY, and YHY have been reported to be concentrated on the phenolic hydroxyl structure in Tyr [ 41 ]. The peptides PVETVR, QEPLLR, RDPEER, and LDDDGRL have the HOMOs of guanidyl in Arg, and the active sites of peptides KELEEK, DAAGRLQE, and GFAGDDAPRA are located at Lys-Glu, Gly, and Asp [ 24 , 39 ].…”