(219d) Impact of Crowding Agent on Supramolecular Complexation

Supramolecules such as, octa-acid (OA), tetra-endo-methyl octa-acid (TEMOA) and Positand are host molecules that possesses a water-soluble outer coat and a deep hydrophobic pocket suitable for binding a range of non-polar guests in aqueous solution. Via the hydrophobic effect, OA readily assembles into dimeric capsules in the presence of suitably sized guests. However, experiments have shown that the Positand does not assemble into complexes as easily as OA. In studies involving macromolecular crowding, effects that have been observed include formation of macromolecular complexes in solution and the stabilization of folded proteins and protein/ligand complexes. The magnitude of the effect has been shown to strongly depend upon the relative sizes and shapes of concentrated crowding species. Here, we study via molecular simulation techniques, the impact of molecular crowders on the assembly properties of supramolecules. Our results so far shows that by varying the concentration and/ or molecular weight of the crowding agent molecule in the simulation system, relatively improved complex stabilization is achieved.