Computational data for DFT-assisted tetracycline transformation analysis under pH 6 conditions

Description

This dataset contains computational files supporting the DFT-assisted interpretation of tetracycline transformation in the manuscript entitled "Periodate-Driven Mesopore Evolution in Dialdehyde Cellulose Beads Enables Schiff-Base Anchoring of Horseradish Peroxidase for Tetracycline Transformation". The files include ORCA input/output files, optimized structures, wavefunction or cube files where available, Multiwfn outputs, and processed HOMO, electrostatic potential, Fukui function, and spin-population tables.

Steps to reproduce

The tetracycline structure under pH 6 conditions was optimized using ORCA 6.1.1. Single-point calculations were performed for the neutral, cationic, and anionic states using the ORCA input files provided in the orca_inputs folder. The corresponding ORCA output files and optimized XYZ geometries are included in this dataset. The ORCA output and cube files were analyzed using Multiwfn 2026.6.2 to obtain HOMO/LUMO information, electrostatic potential, CHELPG charges, Fukui indices, and spin-population data. The processed tables and figures used for the DFT-assisted interpretation are provided in the multiwfn_outputs and processed_tables_and_figures folders. The atom numbering used to assign reactive molecular sites is provided in the atom-numbering file. These files allow reproduction of the HOMO, ESP, Fukui function, and spin-density analyses discussed in the manuscript.

Institutions

• Wuhan Institute of Technology

  Hubei, Wuhan

Categories

Funders

• Science and Technology Department of Hubei Province

  Wuhan

  Grant ID: 2024BAB109, 2024BEB002
• National Natural Science Foundation of China

  Beijing

  Grant ID: 51773159

Licence