In collaboration with experimentalists, we describe B122- based organomimetic cluster nanomolecules (OCN). (1) Molecular dynamics simulations were used to examine 6 OCNs with 3 different PEGylated lengths (ranging from 7 to 43 PEGylated units) in i) aqueous and ii) pH 7.4 phosphate buffer solution, to determine the size and overall structure of these soft particles. Hydrodynamic radii between 1 – 2 nm were found to increase logarithmically with the chain length. (2) Multivalent binding of glycosylated OCNs and Concanavalin A (Con A) was also modeled by MD simulations. The simulation results confirm that glucose-OCN exhibits much higher affinity toward ConA than a monovalent saccharide. The higher affinity can be mostly attributed to the statistical/rebinding effect provided by the densely-functionalized surface filled with monosaccharide ligands positioned around the OCN cluster. These OCNs will be further developed to match different potential bio-applications.

Molecular dynamics simulations of organomimetic cluster nanomolecules

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.