Permeation Models and Structure-Function Relationships in Ion Channels |
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Authors: | Serdar Kuyucak Shin-Ho Chung |
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Institution: | (1) Department of Theoretical Physics, Research School of Physical Sciences, Australian National University, Canberra, ACT, 0200, Australia |
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Abstract: | Recent determination of the molecular structures of potassium andmechanosensitive channels from x-ray crystallography has led to arenewed interest in ion channels. The challenge for permeation modelsis to understand the functional properties of channels from the availablestructural information. Here we give a critical review of the three maincontenders, namely, continuum theories, Brownian dynamics and moleculardynamics. Continuum theories are shown to be invalid in a narrow channel environment because they ignore the self-energy of ions arising from theinduced charges on the dielectric boundary. Brownian and moleculardynamics are thus the only physically valid methods for studying thestructure-function relations in ion channels. Applications of thesemethods to potassium and calcium channels are presented, which illustratethe multi-ion nature of the permeation mechanism in selective biologicalchannels. |
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Keywords: | Brownian dynamics ion channels molecular dynamics permeation models Poisson-Nernst-Planck equations |
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