Comment on "free energy simulations of single and double ion occupancy in gramicidin A" (The Journal of Chemical Physics (2007) 126 (105103)) Letter uri icon


MeSH Major

  • Computer Simulation
  • Gramicidin
  • Thermodynamics


  • In a recent article published by Bastug and Kuyucak [J. Chem. Phys.126, 105103 (2007)] investigated the microscopic factors affecting double ion occupancy in the gramicidin channel. The analysis relied largely on the one-dimensional potential of mean force of ions along the axis of the channel (the so-called free energy profile of the ion along the channel axis), as well as on the calculation of the equilibrium association constant of the ions in the channel binding sites. It is the purpose of this communication to clarify this issue. © 2008 American Institute of Physics.

publication date

  • June 20, 2008



  • Letter


Digital Object Identifier (DOI)

  • 10.1063/1.2931568

PubMed ID

  • 18554067

Additional Document Info


  • 128


  • 22