ArticleBiophysical journal2000
Tests of continuum theories as models of ion channels. I. Poisson-Boltzmann theory versus Brownian dynamics.
Article in Biophysical journal, 2000. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
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40 citing papers in PubMed.
- Molecular architecture of black widow spider neurotoxins.Nature communications · 2021Article
- Frontiers in biomolecular mesh generation and molecular visualization systems.Visual computing for industry, biomedicine, and art · 2018Review
- The auxiliary region method: a hybrid method for coupling PDE- and Brownian-based dynamics for reaction-diffusion systems.Royal Society open science · 2018Article
- Gating Charge Calculations by Computational Electrophysiology Simulations.Biophysical journal · 2017Article
- Diffusion of Charged Species in Liquids.Scientific reports · 2016Article
- Computational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications.Physiological reviews · 2013Review
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Molecular dynamics simulations of membrane proteins.Biophysical reviews · 2012Review
- Ion selectivity mechanism in a bacterial pentameric ligand-gated ion channel.Biophysical journal · 2011Article
- Energy variational analysis of ions in water and channels: Field theory for primitive models of complex ionic fluids.The Journal of chemical physics · 2010Article
- A New and Efficient Poisson-Boltzmann Solver for Interaction of Multiple Proteins.Journal of chemical theory and computation · 2010Article
- Dynamics of voltage profile in enzymatic ion transporters, demonstrated in electrokinetics of proton pumping rhodopsin.Biophysical journal · 2008Article
- Evaluation of ion binding to DNA duplexes using a size-modified Poisson-Boltzmann theory.Biophysical journal · 2007Article
- Conduction properties of KcsA measured using brownian dynamics with flexible carbonyl groups in the selectivity filter.Biophysical journal · 2007Article
- The effect of translocating cylindrical particles on the ionic current through a nanopore.Biophysical journal · 2007Article
- Nicotinic acetylcholine receptor channel electrostatics determined by diffusion-enhanced luminescence energy transfer.Biophysical journal · 2006Article
- Electrostatic steering at acetylcholine binding sites.Biophysical journal · 2006Article
- Computed pore potentials of the nicotinic acetylcholine receptor.Biophysical journal · 2006Article
- Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations.Biophysical journal · 2005Article
- Computing numerically the access resistance of a pore.European biophysics journal : EBJ · 2005Article
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Authors and funding
4 authors.
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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.
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