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2006 MCS Divisional Seminars & Colloquia


Monte Carlo simulation study of the selectivity of ion channels: The effect of the dielectric constant of the protein

   Monica Valisko

 University of Veszprem

  Hosted by  Dmitry Karpeev

10:30 AM, February 8, 2006
Building 221,  Room A216


Abstract

Ion selective channels control many physiological functions vital for the survival of the cell and the whole organism. One important class of channels selects calcium over monovalent ion that are present at higher concentration. Our purpose is to relate the selectivity behavior of various channels to a few physical parameters such as the structural amino acid groups in the selectivity filter, the radius of the pore and the dielectric constant of the protein confining the pore. The L-type calcium channel is known the have very strong selectivity, one micromolar calcium significantly decrease the current in 100 milimolar sodium. Our previous work has shown that to explain such a strong selectivity the size of the ions must be taken into account in the framework of the charge/space mechanism. This mechanism assumes that the selectivity filter is crowded by the structural ions (the oxygen ions of the end groups of the four glutamic acids lining the filter) and that calcium ions are more efficient at neutralizing the oxygen ions than the sodium ions because they provide twice the charge while occupying the same space. Earlier simulations without any dielectric boundary reproduced milimolar calcium selectivity on the basis of this mechanism.

We report results of Monte Carlo simulations for a model calcium channel where the protein has a different dielectric constant than the electrolyte. We show that dielectric interface has a profound effect on the behavior of the system. More cations are attracted into the filter because of the
negative charges induced on the wall of the pore and calcium versus sodium selectivity is increased.  

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Last updated on February 23, 2006
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