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MC simulations. (A) Diagram of the LPS Re minimal model. (B) Calculated ion density profiles. Dashed line: K+ ions in Ca2+-free buffer. z = 0 is defined as the chain/carbohydrate interface. Solid lines: Ca2+ and K+ ions in Ca2+-loaded buffer. (C) Simulation snapshot with 50 mM divalent cations (red circles).
