The use of molecular computational models, such as computational fluid dynamic (CFD) simulations, dissipative particle dynamics (DPD) simulations, coarse-grained (CG) molecular dynamics (MD) modeling, quantum mechanical methods of simulation, atomistic molecular dynamics, quantitative structure–activity relationships (QSAR), discrete element modeling, pharmacokinetic/pharmacodynamic modeling (PK/PD), and physiologically based pharmacokinetic (PBPK) modeling, aids in comprehending the complex phenomena involved in the development of nanoparticle formulation.