Fig. 4

Two ways to generate the initial configuration of the polyamine (green)-silica dimers (grey)-phosphate (red) aggregate previous to the immersion in the water box. a Silica dimers are added in vacuum to a previously aggregated LCPA-phosphate complex. After an MD run, a compact cluster containing the three components is quickly formed, b cluster after immersion in water at 0 ns (initial configuration), c Snapshot showing the final stage of the MD simulation in water at 40 ns. The silica dimers and several phosphate ions are largely dispersed in the aqueous solution, while a polyamine-phosphate core is not fully dissolved. d All building blocks are randomly distributed in the simulation box without water molecules, e similar to the pre-aggregated case, a compact cluster is quickly formed and used as starting configuration for the MD simulations in water, f after 40 ns the aggregate is almost entirely dissolved in the solution