Monte Carlo Simulations of the Mechanism for Channel Selectivity:  The Competition between Volume Exclusion and Charge Neutrality

Monte Carlo Simulations of the Mechanism for Channel Selectivity:  The Competition between Volume Exclusion and Charge Neutrality

A mechanism for selectivity of calcium over sodium in a biological channel is studied by means of a Monte Carlo simulation. This model channel is an infinite cylinder containing negatively charged glutamates, each modeled as a pair of half charged oxygens, and an electrolyte. The fluid in the channe...

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Veröffentlicht in:The journal of physical chemistry. B 2000-09, Vol.104 (37), p.8903-8910
Hauptverfasser: Boda, Dezsö, Busath, David D, Henderson, Douglas, Sokołowski, Stefan
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container_issue 37
container_start_page 8903
container_title The journal of physical chemistry. B
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creator Boda, Dezsö
Busath, David D
Henderson, Douglas
Sokołowski, Stefan
description A mechanism for selectivity of calcium over sodium in a biological channel is studied by means of a Monte Carlo simulation. This model channel is an infinite cylinder containing negatively charged glutamates, each modeled as a pair of half charged oxygens, and an electrolyte. The fluid in the channel is in equilibrium with a bulk electrolyte. The proportion of Ca2+ ions in the channel is greatly in excess of that in the bulk because, in the restricted space in the channel, the doubly charged Ca2+ ions require less volume and are more effective at neutralizing the charge of glutamates than twice the number of singly charged Na+ ions with the same amount of charge.
doi_str_mv 10.1021/jp0019658
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title Monte Carlo Simulations of the Mechanism for Channel Selectivity:  The Competition between Volume Exclusion and Charge Neutrality
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