Simulation Studies of Channels in Biological Membranes

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The results of our recent studies of the selectivity of a calcium channel by means of a Monte Carlo simulation and of the conductance of ions in a model channel by means of a molecular dynamics simulation are reported. In our selectivity study we find that as a result of the charge and confined space within the channel, Ca++ ions are preferred over Na+ ions because of their ability to deliver twice the charge using about the same excluded volume. In our conductance study, the simulation is run in parallel for a total of 100 ns for each condition of concentration and applied potential. For a 1 M NaCl solution with SPC/E water using a moderate applied voltage, 12 Na+ and no Cl- ions pass through the channel. The voltage drop across the channel and the conductance are reported.

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Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Pages: 45 - 48
Industry sectors: Advanced Materials & Manufacturing | Medical & Biotech
Topics: Biomaterials, Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9