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. Author manuscript; available in PMC: 2021 Sep 8.
Published in final edited form as: Langmuir. 2020 Aug 26;36(35):10341–10350. doi: 10.1021/acs.langmuir.0c01256

Table 1:

Binding free energies for the three amino acids on the two surfaces, in kJ/mol. The binding modes indicate binding poses (flat vs. extended) on the surface.

Binding Free Energy (kJ/mol)
Non-Hydroxylated Surface
Binding Free Energy (kJ/mol)
Hydroxylated Surface
Mode 1 (flat) Mode 2 (extended)
Arginine −17 −20 −17
Lysine −15 −10 −15
Aspartate −10 −6