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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.

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