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
Contributors:
, , 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