Paper Citing NAMD - Abstract
Hilder, Tamsyn A.; Gordon, Dan; Chung, Shin-Ho
Synthetic cation-selective nanotube: Permeant cations chaperoned by anions
JOURNAL OF CHEMICAL PHYSICS, 134 Art. No. 045103, JAN 28 2011
The ability to design ion-selective, synthetic nanotubes which mimic biological ion channels may have significant implications for the future treatment of bacteria, diseases, and as ultrasensitive biosensors. We present the design of a synthetic nanotube made from carbon atoms that selectively allows monovalent cations to move across and rejects all anions. The cation-selective nanotube mimics some of the salient properties of biological ion channels. Before practical nanodevices are successfully fabricated it is vital that proof-of-concept computational studies are performed. With this in mind we use molecular and stochastic dynamics simulations to characterize the dynamics of ion permeation across a single-walled (10, 10), 36 angstrom long, carbon nanotube terminated with carboxylic acid with an effective radius of 5.08 angstrom. Although cations encounter a high energy barrier of 7 kT, its height is drastically reduced by a chloride ion in the nanotube. The presence of a chloride ion near the pore entrance thus enables a cation to enter the pore and, once in the pore, it is chaperoned by the resident counterion across the narrow pore. The moment the chaperoned cation transits the pore, the counterion moves back to the entrance to ferry another ion. The synthetic nanotube has a high sodium conductance of 124 pS and shows linear current-voltage and current-concentration profiles. The cation-anion selectivity ratio ranges from 8 to 25, depending on the ionic concentrations in the reservoirs. (C) 2011 American Institute of Physics. [doi:10.1063/1.3524310]
