title: A New Poisson-Nernst-Planck Model with Ion-Water Interactions for Charge Transport in Ion Channels.
abstract: 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.
authors.affiliation: Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC, USA. Duan.Chen@uncc.edu.
authors.forename: Duan
authors.identifier: 0000-0001-9780-1178
authors.initials: D
authors.lastname: Chen
mesh_terms: D000465:Algorithms; D004573:Electrolytes / Q000378:metabolism; D007473:Ion Channels / Q000737:chemistry / Q000378:metabolism*; D017136:Ion Transport; D055641:Mathematical Concepts; D008954:Models, Biological; D056004:Molecular Dynamics Simulation; D016012:Poisson Distribution; D015221:Potassium Channels / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D014867:Water / Q000378:metabolism
chemical_list: D004573:Electrolytes; D007473:Ion Channels; D015221:Potassium Channels; D014867:Water
keywords: Charge transport; Ion channels; Ion–water interaction; Mathematical modeling; Poisson–Nernst–Planck equation