Modeling Molecular Recognition In Polymer Self-Assembly

Molecular recognition elements (hydrogen bonds, ion pairs, metal-ligand complexes) provide strong, selective, anisotropic interactions useful for tuning the structure, properties, and functionality of advanced polymeric materials.  However, the strong interactions that make molecular recognition elements useful present a challenge for traditional simplified polymer models.  We have developed a mixed molecular mechanics-coarse grained model to treat sparse molecular recognition elements in polymer melts and solutions.  The bulk of the polymer is treated with a coarse grained model of bead-spring chains interacting with a soft Flory-type potential.  I will detail the model as well as its application to explain how a 24-Dalton change in a 10000 kD antibacterial polymer can radically alter its morphology.