Based on the results of phage display, the interactions between three glyco replica peptides and glucoamylase were investigated by molecular dynamics simulation. The results of the computer modeling showed that the basic amino acid residue at N-terminus of each oligopeptide was bound to the active sites of the enzyme. Three tripeptides were designed using molecular modeling and synthesized by liquid phase synthesis method, which are to be used to prepare the crystals of the complexes with glucoamylase or α-amylase.

Key words: glucoamylase, glyco-replica peptide, molecular modeling, liquid phase synthesis