Nanotech 2001 Vol. 2
Nanotech 2001 Vol. 2
Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology

Bioinformatics/Mathematical Biology Chapter 2

Simulation Studies of Channels in Biological Membranes

Authors: D. Henderson, D.D. Busath, R.L. Rowley, P.S. Crozier and D. Boda

Affilation: Brigham Young University, United States

Pages: 45 - 48

Keywords: ion channels, biomembranes, selectivity, conductance, simulations, electrolytes

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.

ISBN: 0-9708275-3-9
Pages: 218