Lessons from a challenging system: accurate adsorption free energies at the amino acid/ZnO interface

Michaelis, M., Delle Piane, M., Rothenstein, D., Perry, C.C. ORCID: 0000-0003-1517-468X and Colombi Ciacchi, L., 2021. Lessons from a challenging system: accurate adsorption free energies at the amino acid/ZnO interface. Journal of Chemical Theory and Computation. ISSN 1549-9618

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Abstract

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.

Item Type: Journal article
Publication Title: Journal of Chemical Theory and Computation
Creators: Michaelis, M., Delle Piane, M., Rothenstein, D., Perry, C.C. and Colombi Ciacchi, L.
Publisher: American Chemical Society (ACS)
Date: 30 June 2021
ISSN: 1549-9618
Identifiers:
NumberType
10.1021/acs.jctc.1c00165DOI
1450008Other
Divisions: Schools > School of Science and Technology
Record created by: Laura Ward
Date Added: 08 Jul 2021 07:59
Last Modified: 08 Jul 2021 07:59
URI: http://irep.ntu.ac.uk/id/eprint/43363

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