In this article,the simulation of pre-polymerization stage of bisphenol A(BPA)imprinted membranes has been performed by molecular dynamic(MD)approach to select an efficient monomer and its intermolecular bonds with the template.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.According to the computational results,methacrylic acid(MAA)and acrylic acid(AA)has been chosen as the best functional monomers for the synthesis of molecular(bisphenol A)imprinted membranes(MIMs).