Selectivity of pyoverdine recognition by the FpvA receptor of Pseudomonas aeruginosa from molecular dynamics simulations – Supporting Information

To ascertain the stability of the β-barrel structure of the FpvA transporter in water, we measured the root mean square deviation (RMSD) of the barrel backbone to the experimental structure during the 50 ns production simulations of apo-FpvA, FpvA/PVDI and FpvA/PVD G173 , after fitting to the barrel α carbons to remove rigid-body rotation and translation (Figure S1). The small average mean square deviation from the experimental structure (ca. 1 Å) and the absence of baseline drift with time reveal the pore structure to be stable in the absence of the bacterial outer membrane, at least on the timescales explored in this study.