Figure 3.

Phosphate interaction and supramolecular architecture of R5 assemblies. a) Scheme depicting the tripeptide assembly mechanism as observed in the MD simulations. b) Snapshots, each after 1 µs of an MD simulation, of three MD runs. From top to bottom: R5 in water, R5 in the presence of P_i, and self‐assembly of three R5 units in the presence of P_i. The snapshots visualize the tripeptide assembly process by binding of P_i to the RRIL motifs of R5. Statistical analysis of the simulations and ³¹P NMR spectra of the P_i ions can be found in Figure S7 (Supporting Information).