Screening of different computational models for the preparation of sol–gel imprinted materials

摘要: Different computational models were used and screened to find a rational way in selecting the appropriate functional silane monomer for best molecular imprinted xerogel (MIX) formulation. Several monomers allowed react with template model, tetracycline (TC). The resulting template-monomer complex molecules first optimized their interaction energies (IEs) calculated using different methods such as semi-empirical methods, ab-initio density theory (DFT) solvent model method. formulations calculation also prepared performance binding TC was determined tritium labeled sample. Results showed that rankings of varied methods. However, IEs xerogels are similar imprinting factor (IF) when HF B3LYP at SV(P) SVP basis set levels used. xerogel, allyltriethoxysilane (AtEOS) ranked ten out 26 all tetramer system.