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Rigid Body Brownian Dynamics as a Tool for Studying Ion Channel Blockers

Gordon, Daniel; Chen, Rong; Ho, Junming; Coote, Michelle; Chung, Shin-Ho


Using a novel rigid body Brownian dynamics algorithm, we investigate how a spherically asymmetrical polyamine molecule, a branched analogue of spermine, interacts with the external vestibule of the voltage-gated potassium channel, Kv1.2. Simulations reveal that the blocker, with a charge of +4e, inserts one of its charged amine groups into the selectivity filter, while another forms a salt bridge with an aspartate residue located just outside the entrance of the pore. This binding mode mimics...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp309751e


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