6. Reference case

6. Reference case

Structure	PDB 2WCD (Mueller et al., Nature 459, 726, 2009), dodecameric ClyA, C₁₂
Variant	ClyA-AS (directed-evolution variant), not wild type
Electrolyte	NaCl, 0.05–3 M experimental, 0.005–5 M simulated
Bias	−200 … +200 mV
Temperature	298.15 K (25 ± 1 °C experimentally)
Solver used	COMSOL Multiphysics 5.4, PARDISO direct + damped Newton
Validated QoIs	conductance G, cation transport number t_Na⁺, rectification α(V_b)

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