title: Tests of continuum theories as models of ion channels. I. Poisson-Boltzmann theory versus Brownian dynamics.
abstract: Continuum theories of electrolytes are widely used to describe physical processes in various biological systems. Although these are well-established theories in macroscopic situations, it is not clear from the outset that they should work in small systems whose dimensions are comparable to or smaller than the Debye length. Here, we test the validity of the mean-field approximation in Poisson-Boltzmann theory by comparing its predictions with those of Brownian dynamics simulations. For this purpose we use spherical and cylindrical boundaries and a catenary shape similar to that of the acetylcholine receptor channel. The interior region filled with electrolyte is assumed to have a high dielectric constant, and the exterior region representing protein a low one. Comparisons of the force on a test ion obtained with the two methods show that the shielding effect due to counterions is overestimated in Poisson-Boltzmann theory when the ion is within a Debye length of the boundary. As the ion gets closer to the boundary, the discrepancy in force grows rapidly. The implication for membrane channels, whose radii are typically smaller than the Debye length, is that Poisson-Boltzmann theory cannot be used to obtain reliable estimates of the electrostatic potential energy and force on an ion in the channel environment.
authors.affiliation: Protein Dynamics Unit, Department of Chemistry, Research School of Physical Sciences, Australian National University, Canberra, Australian Capital Territory 0200, Australia.
authors.forename: G
authors.initials: G
authors.lastname: Moy
authors.forename: B
authors.initials: B
authors.lastname: Corry
authors.forename: S
authors.initials: S
authors.lastname: Kuyucak
authors.forename: S H
authors.initials: SH
authors.lastname: Chung
mesh_terms: D000465:Algorithms; D055592:Biophysical Phenomena; D001703:Biophysics; D004573:Electrolytes; D007473:Ion Channels / Q000737:chemistry* / Q000378:metabolism*; D008954:Models, Biological; D011950:Receptors, Cholinergic / Q000737:chemistry / Q000378:metabolism; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D004573:Electrolytes; D007473:Ion Channels; D011950:Receptors, Cholinergic