Molecularly Imprinted Membranes for the Elimination of Bisphenol A in Water Designed by Computational Approach

Synthesis of molecularly imprinted membrane (MIM) for selective recognition and elimination of bisphenol A (BPA) in aqueous solutions has been rationally designed by molecular dynamics (MD) simulation. For this purpose, a virtual library of 10 frequently used functional monomers has been built. The interaction energy between the monomers and the template, the closest approach distances and the active site groups have been calculated. For Validation of the computational section, the molecularly imprinted and non-imprinted membrane (NIM) have been synthesized by precipitation polymerization method