File Name : figure_s1.pdf

Caption : figure s1. rmsd (panel a) and sasa (panel b) of the 300 ns trajectories collected for m-sam and s-sam, using as the reference the first frame. panel c, sasa computed for individual nh3+ spacers is increased in m-sam compared to s-sam. sasa of each n4 (namely n of nh3+ group) are qualitatively classified in three regimes: sasa < 0.4 nm, 0.4 < sasa > 0.5, sasa > 0.5. since the overall sasa of amino groups in the second and third groups is larger for the mixed-sam compared to the s-sam, fully functionalized high-density surfaces are expected to reach saturation earlier than their half-functionalized counterparts.

File Name : figure_s2.pdf

Caption : figure s2. illustration of the density of cl⁻ ions condensed near the sam surfaces. panel a shows the calculation of the number density of particles by dividing the box into slices and calculating the temporal average over time. panel b shows a snapshot of the surface with the total number of cl⁻ counterions. a layer of 217 cl⁻ ions formed near the ligands of the m-sam, and 432 formed near the s-sam.

File Name : figure_s3.pdf

Caption : figure s3. rmsd, radius of gyration and rmsf of il-6 and il-6-noter.

File Name : figure_s4.pdf

Caption : figure s4. curve obtained during clustering procedure over protein’s trajectories. the cut off= 0.13 nm was choosen for il-6-noter and cut off = 0.18 nm was choosen for il-6.

File Name : figure_s5.pdf

Caption : figure s5. computed adsorption energies along 500 ns trajectories: coulomb (left panel) and lennard jones (right panel) contributions for m-sam and s-sam