Rigid Body Brownian Dynamics as a Tool for Studying Ion Channel Blockers
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry B|
|01_Gordon_Rigid_Body_Brownian_Dynamics_2012.pdf||3.63 MB||Adobe PDF||Request a copy|
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