pKa predictions for OmpF acidic residues.

pKa predictions for 41 selected residues (27 Asp and 14 Glu) obtained with seven different methods: CpHMD, PROPKA, DeepKa, PB_A, H++, KaML-CBT and KaML-ESM (see main text). Basic residues remain positively charged across the full pH range (1–8). For CpHMD-derived values, uncertainties were estimated from the standard deviation of pKa values across three independent replicas. Protonation fractions were first averaged over time for each residue, and then across equivalent residues in different monomers, increasing statistical sampling. Three titration curves (one per replica) were obtained, yielding three corresponding pKa values. (XLSX)