Allen, Toby; Bliznyuk, Andrei; Rendell, Alistair; Kuyucak, Serdar; Chung, Shin-Ho
We employ the entire experimentally determined protein structure for the KcsA potassium channel from Streptomyces lividans in molecular dynamics calculations to observe hydrated channel protein structure, ion solvation, selectivity, multiple ion configurations, and diffusion. Free energy perturbation calculations display a significant ion discrimination of ∼9 kT in favor of the larger K+ ion. The protein forming the channel is very flexible yet is unable to fully solvate the Na+ ion because of...[Show more]
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