Proceedings of the Australian Physiological and Pharmacological Society Symposium: Ion Channels PREDICTING CHANNEL FUNCTION FROM CHANNEL STRUCTURE USING BROWNIAN DYNAMICS SIMULATIONS

Authors: Chung, Shin-Ho¹; Kuyucak, Serdar

Source: Clinical and Experimental Pharmacology and Physiology, Volume 28, Numbers 1-2, January/February 2001 , pp. 89-94(6)

Publisher: Blackwell Publishing

Abstract:

SUMMARY

1. The transport process of ions across the potassium channel is studied using computer simulations. The shape of the model channel corresponds closely to that deduced from crystallography.

2. We first give an intuitive account of how the motion of ions experiencing an applied electric force and interacting with a dielectric boundary and charge residues on the channel wall can be simulated accurately by using a powerful supercomputer.

3. We then show how some of the salient features of ion channels can be deduced by following the positions of ions at each discrete step over many millions of time steps.

Keywords: Brownian dynamics; computer simulations; ion channel; KcsA channel; permeation theory; potassium channel

Document Type: Research article

DOI: 10.1046/j.1440-1681.2001.03408.x

Affiliations: 1: Protein Dynamics Unit, Department of Chemistry and

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