Cation-containing lipid membranes – experiment and md simulations

Using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca²⁺) or zinc (Zn²⁺) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me²⁺:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.