Molecular origin of VDAC selectivity towards inorganic ions: A combined molecular and Brownian dynamics study

► Ions neither follow distinct pathways nor bind specifically in VDAC wt and mutants. ► The pore region about half way the channel markedly influences VDAC selectivity. ► The charge distribution of the channel controls ion selectivity of the pore. ► The calculated ion selectivity is sensitive to slight conformational changes.