Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes.
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.
Department of Fundamental Chemistry, Federal University of Pernambuco, Cidade Universitária, 50740-560, Recife, Brazil. thereza.soares@ufpe.br.
Agrinaldo
A
Nascimento
Frederico J S
FJ
Pontes
Roberto D
RD
Lins
Thereza A
TA
Soares
D002412:Cations / Q000737:chemistry*; D006090:Gram-Negative Bacteria / Q000737:chemistry* / Q000166:cytology; D008070:Lipopolysaccharides / Q000737:chemistry*; D008958:Models, Molecular; D044367:Phase Transition; D014867:Water / Q000737:chemistry
D002412:Cations; D008070:Lipopolysaccharides; D014867:Water