Molecular environment of the lipid bilayer for sorghum membrane was generated using CHARMM-GUI (Figure ). The composition of the head group of the sorghum membrane was a 35:25:23:12:6:2:2 ratio for phosphatidyl choline (PC), digalactosyl diacylglycerol (DGDG), monogalactosyl diacylglycerol (MGDG), phosphatidyl ethanolamine (PE), sterols, phosphatidyl glycerol (PG), phosphatidyl serine (PS), respectively, based on available lipidomics data. The fully detailed composition is presented in Table . Four total simulation systems were built, one for each of the molecules of interest. In each case, the initial systems were built by adding twenty copies of each molecule into the system. Initially, ten were placed above the membrane, and ten were placed at the bottom using the TopoTools module within VMD. Each sorgoleone precursor was placed at 35 Å away from the center of membrane on both ends. The system was then solvated in a TIP3 water model box through solvate plugin with VMD. Counterions were added to neutralize the system and add 150 nM concentration of NaCl using the autionize module in VMD. The dimension of the simulation box for all systems was 80 Å in the x and y axes parallel to the membrane surface and 115 Å along the z-axis perpendicular to the membrane surface.