Stabilized finite element methods to simulate the conductances of ion channels

We have previously developed a finite element simulator, ichannel, to simulate ion transport through three-dimensional ion channel systems via solving the Poisson–Nernst–Planck equations (PNP) and Sizemodified Poisson–Nernst–Planck equations (SMPNP), and succeeded in simulating some ion channel systems. However, the iterative solution between the coupled Poisson equation and the Nernst–Planck equations has difficulty converging for some large systems. One reason we found is that the NP equations are advection-dominated diffusion equations, which causes troubles in the usual FE solution. The stabilized schemes have been applied to compute fluids flow in various research fields. However, they have not been studied in the simulation of ion transport through three-dimensional models based on experimentally determined ion channel structures. In this paper, two stabilized techniques, the SUPG and the Pseudo Residual-Free Bubble function (PRFB) are introduced to enhance the numerical robustness and convergence performance of the finite element algorithm in ichannel. The conductances of the voltage dependent anion channel (VDAC) and the anthrax toxin protective antigen pore (PA) are simulated to validate the stabilization techniques. Those two stabilized schemes give reasonable results for the two proteins, with decent agreement with both experimental data and Brownian dynamics (BD) simulations. For a variety of numerical tests, it is found that the simulator effectively avoids previous numerical instability after introducing the stabilization methods. Comparison based on our test data set between the two stabilized schemes indicates both SUPG and PRFB have similar performance (the latter is slightly more accurate and stable), while SUPG is relatively more convenient to implement. © 2014 Elsevier B.V. All rights reserved.