Procedures for implementing molecular dynamic simulations in preproduction evaluation and optimization of miniemulsion systems in polymeric material design has been investigated and evaluated in the production of ligand-selective synthetic receptor mimic-containing polymeric particles targeting the ligand bisphenol A. The graphical abstract, from left to right, presents the ligand bisphenol A, snapshot from simulation overlaid with molecular density distribution plot for components, indicating the stability of simulated emulsions, and finally a graphical representation of a theoretical binding site extracted from simulated systems presenting a cavity with bisphenol A and two interacting polymer monomers.