Poisson-Nernst-Planck (PNP) theory couples the Poisson (describing the electrostatic potential of a system of fixed charges) and Smoluchowski equations (describing the diffusion of charged particles) to describe ion flow. Using complex boundary conditions, these equations can be used to model an ion channel. This model approximates proteins as cylindrical tubes embedded in a lipid membrane. The ions, lipids, protein, and water molecules are all described as dielectric continuums, exchanging the electronic and nuclear polarizations of molecules for dielectric constants and the ion distributions for number density functions. The system of equations in PNP theory is solved simultaneously and self-consistently via the finite difference method, whereby continuous functions are mapped onto a discrete grid. Using several different input parameters, the electrostatic potential, ion concentrations, ion flux, and ion current of the system can be found.

This work was suppored by the Network for Computational Nanotechnology through a grant from the National Science Foundation.

If you reference this work in a publication, please cite as follows:

• H. Hwang, G. Schatz, and M. Ratner. J. Phys. Chem. B Vol. 110, No. 13 p 6999-7008 (2006).

• Radak, Brian; Hwang, Hyonseok; Ratner, Mark A. (2007), "PNP Cyclic Peptide Ion Channel," doi: 10254/nanohub-r2469.1.

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In addition, we would appreciate it if you would add the following acknowledgment to your publication:

• Simulation services for results presented here were provided by the Network for Computational Nanotechnology (NCN) at nanoHUB.org

1. ion channels
2. nano/bio
3. proteins