Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranesElectronic supplementary information (ESI) available: A computational protocol and a movie of the lamellar to nonlamellar transition of K+-containing LPS membranes. See DOI: 10.1039/c3cc46918b

The supra-molecular structure of LPS aggregates governs outer membrane permeability and activation of the host immune response during Gram-negative bacterial infections. Molecular dynamics simulations unveil at atomic resolution the subtle balance between cation hydration and cross-linking ability in modulating phase transitions of LPS membranes. Computational simulations unveil at the atomic level the subtle balance between cation hydration and cross-link ability in modulating phase transitions of LPS membranes.