Lessons from a Challenging System: Accurate Adsorption Free Energies at the Amino Acid/ZnO Interface

Monika Michaelis, Massimo Delle Piane, Dirk Rothenstein, Carole C. Perry, and Lucio Colombi Ciacchi

J. Chem. Theory Comput. 17, 4420–4434 (2021)

We undertake steps to overcome four challenges that have hindered the understanding of ZnO/biomolecule interfaces at the atomic scale: parametrization of a classical force field, ZnO surface termination and amino acid protonation state in methanol, and convergence of enhanced sampling molecular dynamics simulations. We predict adsorption free energies for histidine, serine, cysteine, and tryptophan in remarkable agreement with experimental measurements obtained via a novel indicator-displacement assay. Adsorption is driven by direct surface/amino-acid interactions mediated by terminal hydroxyl groups and stabilized by strongly structured methanol solvation shells.

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