Extended Data Fig. 2: All-atom molecular dynamics simulations.
From: Single-chain heteropolymers transport protons selectively and rapidly
a, Sequences of the nine RHP1 chains used in the simulations. b, Snapshot of the 2nd–5th RHP1 chains in the POPC lipid bilayer in the simulations. MMA, EHMA, OEGMA and SPMA are coloured red, pink, blue and purple, respectively. Lipids are shown in grey colour. c, Representative HBCs in the transmembrane regions of RHP1s. The oxygen and hydrogen atoms of water molecules are coloured red and white, respectively. Hydrogen bonds are shown with red dashed lines. Lipids are omitted for clarity. d, Snapshots of the initial (left) and final (right) RHP1 conformations in the simulations. The RHP1 chain is highlighted, along with K+ (orange) and Cl− (green) ions. e, Convergence of the simulations. Top, area per lipid as a function of the simulation time. Bottom, Coulomb and Lennard–Jones interactions between POPC lipids and the 1st–5th RHP1s as a function of simulation time. Different colours denote the results from five parallel molecular dynamics simulations.
