Data for: Influence of the second coordination sphere on the autooxidation reaction in oxygen-binding proteins, by Cosprundan et al

Published: 5 February 2025| Version 1 | DOI: 10.17632/98t5ff6d8j.1
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Description

This dataset accompanies the manuscript "Influence of the second coordination sphere on the autooxidation reaction in oxygen-binding proteins" by Cosprundan et al. It includes output files (log) from DFT calculations performed using the Gaussian software package on hemoglobin and on hemerythrin active site models, in the ferrous oxy states. It also includes results of docking calculations for two chrysin derivatives on hemoglobin, using the Autodock software package.

Files

Steps to reproduce

Indicated in output files

Institutions

Universitatea Babes-Bolyai

Categories

Bioinorganic Chemistry, Hemoglobin, Iron, Density Functional Theory, Autoxidation, Molecular Docking, Computational Chemistry

Funding

Romanian Ministry for Education and Research

PNRR-III-C9-2023-I8-CF76

Licence