Paper Citing NAMD - Abstract
Modi, Niraj; Singh, Pratik Raj; Mahendran, Kozhinjampara R.; Schulz, Robert; Winterhalter, Mathias; Kleinekathoefer, Ulrich
Probing the Transport of Ionic Liquids in Aqueous Solution through Nanopores
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2:2331-2336, SEP 15 2011
The temperature-dependent transport of the ionic liquid 1-butyl-3-methylimidazolium chloride (BMIM-Cl) in aqueous solution is studied theoretically and experimentally. Using molecular dynamics simulations and ion-conductance measurements, the transport is examined in bulk as well as through a biological nanopore, that is, OmpF and its mutant D113A. This investigation is motivated by the observation that aqueous solutions of BMIM-Cl drastically reduce the translocation speed of DNA or antibiotics through nanopores in electrophysiological measurements. This makes BMIM-Cl an interesting alternative salt to improve the time resolution. In line with previous investigations of simple salts, the size of the ions and their orientation adds another important degree of freedom to the ion transport, thereby slowing the transport through nanopores. An excellent agreement between theory and conductance measurements is obtained for wild type OmpF and a reasonable agreement for the mutant. Moreover, all-atom simulations allow an atomistic analysis revealing molecular details of the rate-limiting ion interactions with the channel.
