We introduce a new approach for calculating ionic fluxes through narrow nano-pores and transmembrane channels. The method relies on a dual-control-volume grand-canonical molecular dynamics (DCV-GCMD) simulation and the analytical solution for the electrostatic potential inside a cylindrical nano-pore recently obtained by Levin [ 1 ]. The theory is used to calculate the ionic fluxes through a gramicidin A channel , obtaining the current-voltage and the current-concentration relations  under various experimental conditions. A good agreement with experimental results is observed. 1%DIFDELCMD < ] %%% Y. Levin. Europhys. Letters, 76, 163 (2006) .
We introduce an implicit solvent Molecular Dynamics approach for calculating ionic fluxes through narrow nano-pores and transmembrane channels. The method relies on a dual-control- volume grand-canonical molecular dynamics (DCV-GCMD) simulation and the analytical solution for the electrostatic potential inside a cylindrical nano-pore recently obtained by Levin [ Europhys. Lett., 76, 163 (2006) ]. The theory is used to calculate the ionic fluxes through an artificial trans-membrane c hannel which mimics the antibacterial gramicidin A channel . Both current-voltage and current-concentration relations are calculated under various experimental conditions. %DIFDELCMD < ] %%% We show that our results are comparable to the characteristics associated to the gramicidin A pore, specially the existence of two binding sites inside the pore and the observed saturation in the current-concentration profiles .
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Y. Levin. Europhys. Letters, 76, 163 (2006)
We show that our results are comparable to the characteristics associated to the gramicidin A pore, specially the existence of two binding sites inside the pore and the observed saturation in the current-concentration profiles