Ion current calculations based on kinetic lattice grand canonical Monte Carlo simulations for a cyclic peptide nanotube

PHYS 569

Hyonseok Hwang, danggi@northwestern.edu, Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, George C. Schatz, schatz@chem.northwestern.edu, Department of Chemistry and the International Institute for Nanotechnology, Northwestern University, 2145 Sheridan Rd., Evanston, IL 60208-3113, and Mark A. Ratner, ratner@chem.northwestern.edu, Department of Chemistry and Center for Nanotechnology, Northwestern University, 2145 Sheridan Rd., Evanston, IL 60208-3113.
Ion current calculations based on kinetic lattice grand canonical Monte Carlo (KLGCMC) simulation are performed for a synthetic cyclic peptide nanotube that consists of eight or ten cyclo[(-L-Trp-D-Leu-)4] embedded in glycerylmonooleate (GMO) or dipalmitoylphosphatidylcholine (DPPC) lipid bilayer membranes to study the ion transport properties of the nanotube. To explore the influence of dielectric boundaries on the ion currents, basis set expansion method is implemented in the simulation. The influence of dipolar lipid molecules on the ion currents is also examined by turning on or off the charges of the lipid dipoles in DPPC. Comparison between KLGCMC and three dimensional Poisson-Nernst-Planck (3D PNP) equation is made to investigate the ion size and ion correlation effects on ion currents.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006