ENERGETICS OF ION PERMEATION THROUGH MEMBRANE CHANNELS - SOLVATION OF NA+ BY GRAMICIDIN-A
ENERGETICS OF ION PERMEATION THROUGH MEMBRANE CHANNELS - SOLVATION OF NA+ BY GRAMICIDIN-A
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DOI：
10.1016/s0006-3495(89)82662-1
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发表时间：
1989-07-01
影响因子：
3.4
通讯作者：
WARSHEL, A
中科院分区：
文献类型：
--
作者：
AQVIST, J;WARSHEL, A
本文给出了在短杆菌肽A通道内以及在水中的钠离子溶剂化能的计算结果。采用蛋白质偶极子朗之万偶极子（PDLD）方法来获得离子通过通道渗透的静电自由能曲线。为了评估PDLD结果的质量，还使用自由能微扰（FEP）模拟计算了钠离子在水中以及在通道中心的溶剂化自由能。通过用一大组可极化点偶极子网格来表示膜，考虑了周围脂质膜极化率的影响。这两种方法给出了通道内部相似的溶剂化能，并且这些溶剂化能是……
Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water are presented. The protein dipoles Langevin dipoles (PDLD) method is used to obtain an electrostatic free energy profile for ion permeation through the channel. To gauge the quality of the PDLD results the solvation free energy of a Na+ ion in water and in the center of the channel is also calculated using free energy perturbation (FEP) simulations. The effect of the polarisability of the surrounding lipid membrane is taken into account by representing the membrane by a large grid of polarisable point dipoles. The two methods give similar solvation energies in the interior of the channel and these are