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Computational study of copper binding to DAHK peptide

Milner, Amelia, Alshammari, Nadiyah and Platts, James A. ORCID: https://orcid.org/0000-0002-1008-6595 2021. Computational study of copper binding to DAHK peptide. Inorganica Chimica Acta 528 , 120589. 10.1016/j.ica.2021.120589

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Abstract

Ligand Field Molecular Mechanics (LFMM), Density Functional Theory (DFT) and Semi-Empirical methods are used to study Cu(II) binding to the tetrapeptide Asp-Ala-His-Lys (DAHK). Two conformational searching tools, LFMM/AMBER and CREST/xTB, are used to predict the energy and geometry of Cu-DAHK, using DFT as a benchmark. In addition, DFT-predicted electronic spectra are used to evaluate the binding modes found. LFMM and DFT reproduce the experimentally determined coordination, a distorted square planar arrangement of 4 nitrogen ligands with axial coordination to a fifth, oxygen ligand. However, CREST conformational search was unsuccessful in predicting the coordination mode of Cu-DAHK, changing the bonding equatorial ligands from 4 N to 3N1O.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Elsevier
ISSN: 0020-1693
Date of First Compliant Deposit: 15 September 2021
Date of Acceptance: 23 August 2021
Last Modified: 10 Nov 2022 21:27
URI: https://orca.cardiff.ac.uk/id/eprint/144160

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