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The energetics of ionic selectivity in the neuronal sodium channels isstudied. A simple model constructed for the selectivity filter of the channelis used. The selectivity filter of this channel type contains aspartate (D),glutamate (E), lysine (K), and alanine (A) residues (the DEKA locus). We useGrand Canonical Monte Carlo simulations to compute equilibrium bindingselectivity in the selectivity filter and to obtain various terms of the excesschemical potential from a particle insertion procedure based on Widom's method.We show that K$^{+}$ ions in competition with Na$^{+}$ are efficiently excludedfrom the selectivity filter due to entropic hard sphere exclusion. Thedielectric constant of protein has no effect on this selectivity. Ca$^{2+}$ions, on the other hand, are excluded from the filter due to a free energeticpenalty which is enhanced by the low dielectric constant of protein.

Energetics of ion competition in the DEKA selectivity filter of neuronal sodium channels