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A new Poisson-Nernst-Planck model with ion-water interactions for charge transport in ion channels. (English) Zbl 1352.92012
Summary: In this work, we propose a new Poisson-Nernst-Planck (PNP) model with ion-water interactions for biological charge transport in ion channels. Due to narrow geometries of these membrane proteins, ion-water interaction is critical for both dielectric property of water molecules in channel pore and transport dynamics of mobile ions. We model the ion-water interaction energy based on realistic experimental observations in an efficient mean-field approach. Variation of a total energy functional of the biological system yields a new PNP-type continuum model. Numerical simulations show that the proposed model with ion-water interaction energy has the new features that quantitatively describe dielectric properties of water molecules in narrow pores and are possible to model the selectivity of some ion channels.

MSC:
92C05 Biophysics
92C40 Biochemistry, molecular biology
35Q82 PDEs in connection with statistical mechanics
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