Simulating Ion Transport with the NP+LEMC Method. Applications to Ion Channels and Nanopores.

Abstract

We describe a hybrid simulation technique that uses the Nernst-Planck (NP) transport equation to compute steady-state ionic flux in a non-equilibrium system and uses the Local Equilibrium Monte Carlo (LEMC) simulation technique to establish the statistical mechanical relation between the two crucial functions present in the NP equation: the concentration and the electrochemical potential profiles (Boda, D., Gillespie, D., J. Chem. Theor. Comput. , 2012 8 (3), 824–829). The LEMC method is an adaptation of the Grand Canonical Monte Carlo method to a non-equilibrium situation. We apply the resulting NP+LEMC method to ionic systems, where two reservoirs of electrolytes are separated by a membrane that allows the diffusion of ions through a nanopore. The nanopore can be natural (as the calcium selective Ryanodine Receptor ion channel) or synthetic (as a rectifying bipolar nanopore). We show results for these two systems and demonstrate the effectiveness of the NP+LEMC technique.