Computer-Aided Conformation-Dependent Design of Copolymer Sequences

A survey is given of the simulation methods as applied to the design of nontrivial sequences in synthetic copolymers aimed at achieving desired functional properties. We consider a recently developed approach, called conformation-dependent sequence design (CDSD), which is based on the assumption that a copolymer obtained under certain preparation conditions is able to “remember” features of the original conformation in which it was built and to store the corresponding information in the resulting sequence. The emphasis is on copolymer sequences exhibiting large-scale compositional heterogeneities and long-range statistical correlations between monomer units. Several new synthetic strategies and polymerization processes that allow synthesis of copolymers with a broad variation of their sequence distributions are reported. We demonstrate that the CDSD polymer-analogous transformation is a versatile approach allowing various functional copolymers to be obtained. Another synthetic strategy is the CDSD step growth copolymerization which is carried out under special conditions. It includes the intrinsic possibilities of exploiting the heterogeneities of the reaction system to control the chemical microstructure of the synthesized copolymers, making possible new paradigms for synthesis and production of polymeric materials. In both cases, we try to show how the preparation conditions dictate copolymer sequences. Also, we discuss advances that have recently been achieved in the computer simulation and theoretical understanding of designed copolymers in solution and in bulk. The focus is on amphiphilic protein-like copolymers and on hydrophobic polyelectrolytes. Here, we demonstrate how copolymer sequence dictates structure and properties.