Gordon, Daniel; Chung, Shin-Ho
We present new Brownian dynamics techniques for studying blockers of ion channels. By treating the channel as a fixed body, simulating the blocker molecules using rigid bodies, and using an implicit water force field with explicit ions, we are able to carry out fast simulations that can be used to investigate the dynamics of block and unblock, deduce binding modes, and calculate binding affinities. We test our program using the NavAb bacterial sodium channel, whose structure was recently solved...[Show more]
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