Cation-containing lipid membranes – experiment and md simulations

Abstract

Using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca 2+ ) or zinc (Zn 2+ ) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me 2+ :DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes. Eur. Pharm. J. 2017, 64 (2): 9-14. Lipid bilayer -metal ions -small angle neutron diffraction -MD simulations -simulation-to-experiment analysis

Cations Do Not Alter the Membrane Structure of POPC—A Lipid With an Intermediate Area

“…Other calculations have shown that POPC at a calcium concentration of ∼300 mM forms a 1:1 stoichiometry with a 25% probability and clusters with two or three POPC molecules with almost equal probabilities of ∼35–40% ( Melcr et al, 2018 ). This ratio may, however, depend on the ion concentration, and/or it may relate to the concentration-dependent localization of the Ca 2+ ion at certain head groups of the POPC ( Kučerka et al, 2017a ).…”

Structural effects of zinc on phosphatidylserine-containing lipid membranes: kinetic analysis of membrane reorganization

“…Phospholipids are ubiquitous molecules that occur naturally in all living organisms as the major components of biomembranes. 1 Various phospholipid classes with different biological functions have been found in nature. Phosphatidylserine (PS) is the major anionic phospholipid class particularly enriched in the inner leaflet of the plasma membrane.…”