Simulation of imprinted emulsion prepolymerization mixtures

A study was conducted to develop protocols for and evaluate the use of all-atom full system molecular dynamic (MD) simulations of emulsion systems in the development of molecularly imprinted polymers (MIPs). It reported the use of all-component MD studies to simulate and evaluate MIP mini-emulsion prepolymerization mixtures, including the mixtures used in the synthesis of a series of MIP-nanoparticles (MIP-NPs). The insights gained were correlated to the colloidal stability and NP physical characteristics and to the template rebinding capacity.