Table 2.

MD simulations of lipid-A membranes in the presence of Al³⁺ counterions treated via different equilibration protocols, long-range electrostatic (LRE) approximations, and concentration regimes (no additional salt, 150 mM of NaCl, 150 mM of AlCl₃). A pressure coupling constant τ_p of 0.4 ps was applied to during the production phase for the simulations. The simulations were performed in duplicate.

Systems	Protocol	LRE	Ions
			Al3+	Na+	Cl−
lip1	NpT	RF	108	0	0
lip2	NpT	RF	219	0	333
lip3	NpT	RF	108	111	111
lip4	NVT/NpT	RF	108	0	0
lip5	NVT/NpT	PME	108	0	0
lip6	NVT/NpT	RF	219	0	333
lip7	NVT/NpT	PME	219	0	333
lip8	NVT/NpT	RF	108	111	111
lip9	NVT/NpT	PME	108	111	111