Monte Carlo simulations of the mechanism for channel selectivity: The competition between volume exclusion and charge neutrality

Dezsö Boda, David D. Busath, Douglas Henderson, Stefan Sokołowski

Research output: Contribution to journalArticle

104 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)8903-8910
Number of pages8
JournalJournal of Physical Chemistry B
Volume104
Issue number37
DOIs
Publication statusPublished - Sep 21 2000

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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