A combined molecular dynamics and diffusion model of single proton conduction through gramicidin

Biophys J. 2000 Dec;79(6):2840-57. doi: 10.1016/S0006-3495(00)76522-2.

Abstract

We develop a model for proton conduction through gramicidin based on the molecular dynamics simulations of Pomès and Roux (Biophys. J. 72:A246, 1997). The transport of a single proton through the gramicidin pore is described by a potential of mean force and diffusion coefficient obtained from the molecular dynamics. In addition, the model incorporates the dynamics of a defect in the hydrogen bonding structure of pore waters without an excess proton. Proton entrance and exit were not simulated by the molecular dynamics. The single proton conduction model includes a simple representation of these processes that involves three free parameters. A reasonable value can be chosen for one of these, and the other two can be optimized to yield a good fit to the proton conductance data of, Ann. N.Y. Acad. Sci. 339:8-20) for pH > or = 1.7. A sensitivity analysis shows the significance of this fit.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Biophysics / methods
  • Diffusion
  • Gramicidin / chemistry*
  • Hydrogen Bonding
  • Kinetics
  • Models, Biological*
  • Models, Theoretical*
  • Protons

Substances

  • Protons
  • Gramicidin