Abstract
We have designed a carbon nanotube that is selectively permeable to monovalent cations, binds divalent cations and rejects anions. The nanotubes, with an effective radius of 4.53Å and length of 36Å, are terminated with hydrogen atoms and are exohydrogenated in two regions near the entrance and exit. Using molecular and stochastic dynamics simulations we examine the free energy, current–voltage–concentration profiles and ion binding sites. The characteristics of this channel are comparable to the antibiotic gramicidin-A, but the potassium current is six times larger. At 40mM calcium concentration the current is reduced from 26 pA to 4pA due to a calcium ion binding at the channel entrance.
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