Multilayered polyelectrolyte-coated gold nanoparticles (AuNPs) containing molecular probes or drug molecules have promising biomedical applications as sensing, imaging, and drug-delivering agents. An accurate structural characterization is required to understand how these functionalized nanoparticles might transform in the environment. Modeling of polyelectrolyte-coated AuNPs has largely focused on top-down approaches in which polyelectrolytes of short length are represented as one charged bead per monomer. We use a combination of implicit- and explicit-solvent all-atom molecular dynamics simulations to study the adsorption dynamics and structure of longer length polyelectrolytes on a 4-nm AuNP. We develop a bottom-up coarse-graining scheme that is appropriate for interactions of polyelectrolyte-coated AuNPs at biological interfaces. We report on important structural and chemical motifs found in both implicit and explicit solvent.<br/>

Bottom-up coarse-graining of polyelectrolyte-coated gold nanoparticles

256th National Meeting (2018)

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