  The correlations between the sequence of monomers in a polymer and its
three-dimensional structure is a grand challenge in polymer science and
biology. The properties and functions of macromolecules depend on their 3D
shape that has appeared to be dictated by their monomer sequence. However, the
progress towards understanding the sequence-structure-property correlations and
their utilization in materials engineering are slow because it is almost
impossible to characterize astronomically large number of possible sequences of
a copolymer using traditional experimental and simulation methods. To address
this problem, here, we combine evolutionary computing and coarse-grained
molecular dynamics simulation and study the sequence-structure correlations of
a model AB type copolymer system. The CGMD based evolutionary algorithm screens
the sequence space of the copolymer efficiently and identifies wide range of
single molecule structures including extremal radius of gyrations. The data
provide new insights on the sequence-Rg correlations of the copolymer system
and their impact on the structure and functionality of polymeric materials. The
work highlights the opportunities of sequence specific control of
macromolecular structure for designing materials with exceptional properties.
