Recently, the computer simulation of molecular imprinted polymer (MIP) has been suggested as a rational method to search for optimal imprinting conditions in environmental science and engineering. In this paper, the sulfisoxazole conformation was optimized and sulfisoxazole and the functional monomers were computed using quantum chemistry method at MP2 level with 6-31++ G* basis set. The binding energy, Delta E, an important parameter for their interactions, was used to select the best functional monomers, and the solvation energy was used to choose the most suitable solvent. The results indic...
