Dataset of the article "Thermodynamic and Molecular Modeling study of the Veratric Aldehyde/β-cyclodextrin Inclusion Complex and Its Inhibitory Effect on Polyphenoloxidase"

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Victoria Rodriguez Villarreal, Sloppy Celia Lupi-Casale, Carolina Plumari, Ezequiel N. Frigini, Yamina A. Dávila, Rodolfo D. Porasso, Matías I. Sancho
DOI: 10.5281/zenodo.18034355
Cited by: 0

Abstract

Coordinates and input files needed to perform the MD simulations reported in the article. The pdb files contains the molecular geometries on the inclusion complexes optimized with DFT methods. These coordinates were employed to generate the wavefunction files (.wfn) for QTAIM and DFT calculations

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
11 March 2026
Language
EN
Document type
Dataset