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