“…As shown in Figure a, BR consists of two nearly identical dipyrrinone subunits connected by a methylene group that allows flexible rotation, and thus, it has a lot of conformations under different situations. , In this work, for the sake of simplicity, four typical conformations of BR were considered (Figure b), where the Z , Z BR with stable intramolecular hydrogen bonds was the dominant conformation at the physiological environment, and the E,E BR without intermolecular hydrogen bonds was a typical conformation after phototherapy . The Z,Z_ion and E,E_ion indicated their ionized states (two carboxylic acids at C3, C18 completely ionized), respectively. − Moreover, to construct the lipid bilayer, 128 DOPC lipid molecules were fully hydrated in water without adding BR. − …”