Comment on "Free energy simulations of single and double ion occupancy in gramicidin A" [J. Chem. Phys. 126, 105103 (2007)]

J Chem Phys. 2008 Jun 14;128(22):227101; author reply 227102. doi: 10.1063/1.2931568.

Abstract

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.

Publication types

  • Comment
  • Letter

MeSH terms

  • Computer Simulation*
  • Gramicidin / chemistry*
  • Models, Molecular
  • Reproducibility of Results
  • Thermodynamics*

Substances

  • Gramicidin