Hilder, TamsynChung, Shin-Ho2015-12-100009-2614http://hdl.handle.net/1885/65512We 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 4.53 and length of 36 , 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 40 mM calcium concentration the current is reduced from 26 pA to 4 pA due to a calcium ion binding at the channel entrance.Keywords: Calcium concentration; Calcium ions; Channel entrances; Concentration profiles; Current voltage; Divalent cation; Effective radius; Hydrogen atoms; Ion binding sites; Monovalent cations; Potassium currents; Stochastic dynamics; Binding sites; Biochemistry201110.1016/j.cplett.2010.11.0342016-02-24