Table 1. MD-Derived Surface-Adsorption Data^a.

	Pser		Ser
pH	4.5	7.4	4.5	7.4
ΔFads	–40.7	–66.4	–36.6	–37.7
Contributions to Binding Energyb
phosphate	0.72	0.70
carboxy	0.20	0.26	0.57	0.64
amino	0.08	0.04	0.30	0.16
hydroxyl			0.13	0.10
Binding Mode Statisticsc
PN	0.51	0.15
PC	0.23
PCN	0.15	0.74
CN			0.41	0.30
CNO			0.55	0.59

^aMetadynamics-derived Helmholtz free energy of adsorption (ΔF_ads) for the Pser and Ser binding at the disordered (100) surface for pH = {4.5, 7.4}; see Section S2. A more negative ΔF_ads value implies a stronger surface binding. The results representative for the Pser@HA/Pser16 (pH = 4.5) and Ser16 samples (pH = 7.4) are typeset in boldface. The data for Pser are reproduced from ref (48).

^bFractional contribution of each functional group to the net adsorption energy, as defined in Section S3. No aliphatic group is surface bound.

^cDistribution of stable binding modes, where each number reflects the probability (relative fraction/contribution) out of all stable binding modes. The capital letters P, C, N, and O represent the phosphate (Pser), carboxy, amino, and hydroxyl (Ser) group contributions, respectively. Only binding modes with probability ≥ 0.10 are listed.