The molecularly imprinted polymers (MIPs) for D-p-Hydroxyphenylglycine (D-HPG) were prepared by thermal polymerization using D-HPG as template

acrylamide (AM) or α-methylacrylic acid (MAA) as functional monomer

and ethylene glycol dimethacrylate (EDMA) as crosslinker.The adsorption performance of the MIPs was determined in terms of capacity and selectivity

and the polymer synthesized by using MAA as functional monomer resulted in higher capacity and selectivity.For the MIP made from MAA

the binding capacity was 43.9 μmol8226;g-1，and the imprinting factor α was 3.6.The binding energy of imprinted molecule with different functional monomers

and the solvation energy of imprinted molecule and different functional monomers were calculated with the molecular mechanics (MM) method.It was found that the binding energy of D-HPG with MAA was higher than that with AM

and the solvation energy of MAA was lower than that of AM

thus the complex of D-HPG and MAA was more stable than that of D-HPG and AM in the solution.UV analysis showed that the template D-HPG and functional monomers formed complexes before polymerization

and the interaction between MAA and D-HPG was much stronger than that between AM and D-HPG

which was in good agreement with experimental observation and molecular mechanics (MM) calculation.