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Brownian Dynamics Theory for Predicting Internal and External Blockages of Tetraethylammonium in the KcsA Potassium Channel

Hoyles, Matthew; Krishnamurthy, Vikram; Siksik, May; Chung, Shin-Ho


The theory of Brownian dynamics is used to model permeation and the blocking of KcsA potassium channels by tetraethylammonium (TEA). A novel Brownian dynamics simulation algorithm is implemented that comprises two free energy profiles; one profile is seen by the potassium ions and the other by the TEA molecules whose shape is approximated by a sphere. Our simulations reveal that internally applied TEA blocks the passage of K(+) ions by physically occluding the pore. A TEA molecule in the...[Show more]

CollectionsANU Research Publications
Date published: 2008-11-12
Type: Journal article
Source: Biophysical Journal
DOI: 10.1529/biophysj.107.115139


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