In the following, we provide the computational details for our investigation of the PE-MIC model, which includes a comparison to standard cutoff-based approaches, such as the droplet model. The systems we investigate consist of a series of para-nitrophenolates (PNPs) solvated in water and the Nile red (NR) molecule embedded in biomolecular environments consisting of either a lipid bilayer or a protein. For all systems, the molecular structures were taken from the literature. First, we summarize the information on how the molecular structures were constructed. This is followed by a description of the approach used to generate the models of the systems. Finally, the details on the generation of embedding potentials and the calculation of electrostatic and optical properties are given. The input and output files from all calculations are available at . 3.1 Molecular Structures . The molecular structures of the PNP systems were obtained from work by Kjellgren et al. In short, the structures were extracted from electrostatic embedding QM/MM MD simulations performed in the NVT ensemble. The QM subsystem (consisting of the PNP solute) was modeled using the BLYP exchange-correlation functional and using a plane-wave basis (80 Ry cutoff), while the water molecules (MM subsystem) were modeled by TIP3P. The MM subsystem additionally contains a single sodium ion, thus neutralizing the total system. Twelve 10.6 ps long BOMD simulations for each solute were performed using starting structures obtained from 1.2 ns classical MD simulations (with 0.12 ns between the starting structures). Finally, for each solute, equidistant configurations were extracted from the twelve QM/MM MD trajectories, resulting in 120 structures for PNP1, PNP2, and PNP3.