Figure 3.

Submolecular resolution fCG models to study self-assembled NPs and their adhesion onto functionalized surfaces. (a) Chemical structure, all-atom (AA), and fine coarse-grained (fCG) models of facially amphiphilic modular oligomers. These self-assembling units are composed of a branched core (in black), hydrophobic groups (red) which trigger self-assembly in aqueous solution, and hydrophilic groups (red), which can be functionalized in different ways (i.e., with COO^– charged groups, in yellow, in the example studied herein). (b) fCG model of a NP obtained via self-assembly of 44 oligomers in water. Guest fCG particles (in purple) are incapsulated spontaneously in the NP and used to monitor guest release upon eventual NP disassembly. (c) fCG model of a surface functionalized with +1e charged groups (dark green CG beads are constrained in their position, while the topmost white ones carry a +1e charge). (d) CG-MD simulation of static NP adhesion to surfaces characterized by different densities of receptor groups. Snapshots taken after 1 μs of fCG-MD showing NP destabilization and disassembly upon adhesion may be observed while increasing the charge densities on the surface and on the NP.