The overall workflow for the research is to build a representative sorghum plasma membrane model, add in our compounds of interest (Fig. ), and carry out classical MD simulations either with or without applied biases to sample the passive permeation process. Good membrane building tools exist to build mixed membrane systems, and permeation quantification methods from simulation are well established. However, as these small molecules are not commonly simulated, we first need to discuss their parameterization in detail.