对《短杆菌肽A中单离子和双离子占据的自由能模拟》[《化学物理杂志》126, 105103 (2007)]的评论
Comment on "Free energy simulations of single and double ion occupancy in gramicidin A" [J. Chem. Phys. 126, 105103 (2007)].
作者信息
Roux Benoît, Andersen Olaf S, Allen Toby W
出版信息
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.
摘要
在巴斯图格和库尤恰克发表的一篇近期文章中[《化学物理杂志》126, 105103 (2007)]，研究了影响短杆菌肽通道中双离子占据的微观因素。该分析很大程度上依赖于离子沿通道轴的一维平均力势（即离子沿通道轴的所谓自由能分布），以及通道结合位点中离子平衡缔合常数的计算。本通讯的目的是澄清这个问题。
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