Principles of designing nanostructured polymeric catalysts: Mesoscopic simulation

The concept of designing analogues of natural protein enzymes based on synthetic protein-like copolymers has been described. It is assumed that target globular nanostructures with a core–shell structure should form spontaneously in a selective solvent in the course of the polymerization reaction of monomers, which can be divided into two groups (hydrophobic and hydrophilic) according to their affinity for water. The hydrophilic monomers should contain catalytically active groups. α-Chymotrypsin was used as a natural prototype of an artificial catalyst. Computer-aided simulation of the radical copolymerization reaction confirms the efficiency of the formulated concept.