Simulating the KcsA selectivity filter with the Orb-D3 neural network potential reveals a T75 hydroxyl-water hydrogen bond that stabilizes water in the filter and enables soft knock-on potassium transport with a conductance estimate of 80 plus or minus 20 pS.
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A potassium ion channel simulated with a universal neural network potential
Simulating the KcsA selectivity filter with the Orb-D3 neural network potential reveals a T75 hydroxyl-water hydrogen bond that stabilizes water in the filter and enables soft knock-on potassium transport with a conductance estimate of 80 plus or minus 20 pS.