A transport equation for confined structures applied to the OprP, Gramicidin A, and KcsA channels

Amirreza Khodadadian, Clemens Heitzinger

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


A transport equation for confined structures is used to calculate the ionic currents through various transmembrane proteins. The transport equation is a diffusion-type equation where the concentration of the particles depends on the one-dimensional position in the confined structure and on the local energy. The computational significance of this continuum model is that the (6 + 1)-dimensional Boltzmann equation is reduced to a (2 + 1)-dimensional diffusion-type equation that can be solved with small computational effort so that ionic currents through confined structures can be calculated quickly. The applications here are three channels, namely OprP, Gramicidin A, and KcsA. In each case, the confinement potential is estimated from the known molecular structure of the channel. Then the confinement potentials are used to calculate ionic currents and to study the effect of parameters such as the potential of mean force, the ionic bath concentration, and the applied voltage. The simulated currents are compared with measurements, and very good agreement is found in each case. Finally, virtual potassium channels with selectivity filters of varying length are simulated in order to discuss the optimality of the filter.

Original languageEnglish (US)
Article number680
Pages (from-to)524-532
Number of pages9
JournalJournal of Computational Electronics
Issue number2
StatePublished - Jun 26 2015


  • Boltzmann equation
  • Confined structures
  • Ionic transport

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Modeling and Simulation
  • Electrical and Electronic Engineering


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