Poisson-Nernst-Planck models of nonequilibrium ion electrodiffusion through a protegrin transmembrane pore.

ABSTRACT: Protegrin peptides are potent antimicrobial agents believed to act against a variety of pathogens by forming nonselective transmembrane pores in the bacterial cell membrane. We have employed 3D Poisson-Nernst-Planck (PNP) calculations to determine the steady-state ion conduction characteristics of such pores at applied voltages in the range of -100 to +100 mV in 0.1 M KCl bath solutions. We have tested a variety of pore structures extracted from molecular dynamics (MD) simulations based on an experimentally proposed octomeric pore structure. The computed single-channel conductance values were in the range of 290-680 pS. Better agreement with the experimental range of 40-360 pS was obtained using structures from the last 40 ns of the MD simulation, where conductance values range from 280 to

SUBMITTER: Bolintineanu DS 

PROVIDER: S-EPMC2614469 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature