Molecular dynamics simulation of cation-phospholipid clustering in phospholipid bilayers: Possible role in stalk formation during membrane fusion

► We characterized the properties of lipid bilayers with different compositions. ► Binding of Ca2 + ions to lipids forms various complexes involving several lipids. ► We observed the formation of large-scale multiple-cation-centered clusters. ► Large-scale clusters dehydrated and neutralized the anionic bilayer surfaces. ► Multiple-Ca2 +-centered clusters are adequate configurations for membrane fusion.