Comment on "Free energy simulations of single and double ion occupancy in gramicidin A" [J. Chem. Phys. 126, 105103 (2007)].
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.
Roux
Benoît
B
Andersen
Olaf S
OS
Allen
Toby W
TW
D003198:Computer Simulation; D006096:Gramicidin / Q000737:chemistry*; D008958:Models, Molecular; D015203:Reproducibility of Results; D013816:Thermodynamics
D006096:Gramicidin