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Four snapshots from molecular dynamics simulations with explicit acetonitrile solvent and periodic boundary conditions. (A) Trimer (at 600 ps). (B) Tetramer (at 1.7 ns). (C) Pentamer (at 4.1 ns). (D) Half-sphere hexamer (at 4.9 ns). The same six 3b molecules of the final half-sphere structure are shown as CPK (Corey–Pauling–Koltun) models in all snapshots, and the other molecules in the simulation are represented as lines. Solvent molecules are not shown.
