(86h) Interactions Between Peptide-Mimetic Nanoparticles and Synthetic Cells

Via the Dissipative Particle Dynamics simulation technique, we examine the interaction between peptide mimetic nanoparticles, or nanopins, and multicomponent vesicles. We study the role of nanopin architecture and cholesterol concentration on the capture of the nanopins by the bilayer, their insertion and post-insertion self-organization. We find the insertion to be triggered by unfavorable enthalpic interactions between the hydrophobic components of the nanopins and the hydrophilic solvent. The nanopins are observed to form aggregates in solution, insert into the bilayer and disassemble into the individual nanopins following the insertion process. We examine factors that influence the orientation of the nanopins in the host vesicle. We report the length of the hydrophilic segment of the nanopins to regulate their orientation in the clusters prior to the insertion process and in the bilayer, after the post-insertion disassembly of the aggregates. The orientation angle distribution for a given nanopin architecture is found to be driven by energy minimization. In addition, higher concentration of cholesterol is observed to constrain the orientation of the nanopins. We also report thermal fluctuations to induce transverse diffusion of one of the nanopin architectures. The incidence of transverse diffusion is observed to reduce with the concentration of cholesterol. Our results can provide guidelines for designing peptide-mimetic nanoparticles or macromolecules which can interface with living cells to serve as sensors for applications in medicine, sustainability and energy.