Instructions on how to use the data produced in the study entitled “The role of the electronic structure during protein folding“ by Acassio Rocha-Santos, Igor Barden Grillo, Gabriel Aires Urquiza-Carvalho, and Gerd Bruno Rocha. All data are in the zipped file named “all_data.zip”. In this zipped file, there are two main folders: DFT and PM7. The calculations that used the B3LYP-D3 method run through the TERACHEM program for the three proteins (1FME, A3D, and NTL9) are in the DFT folder. The calculations that used the PM7 method run through the MOPAC2016 program for the three proteins (1FME, A3D, and NTL9) are in the PM7 folder. Within the two main folders (DFT and PM7), there are three sub-folders (1FME, A3D, and NTL9) where the data actually is. PRIMoRDiA is an open-source code available on GitHub (https://github.com/igorChem/PRIMoRDiA1.0v). In this repository is possible to find a complete user guide, showing theory, calculation details, and complete tutorials. Descriptions of files in the folder DFT frame_X.pdb: PDB file for frame “X”. Frame “X” is one of 100 frames retrieved from the folding/unfolding trajectory obtained through the MSMBuilder program. frame_X.inp: Terachem input file for DFT single-point calculations and frame “X”. frame_X.log: Terachem output file produced after DFT single-point calculations for frame “X”. primordia.input: Example of PRIMoRDiA input used to calculate the global descriptors for each frame belonging to the folding/unfolding path. primordia.input.global: Example of PRIMoRDiA output containing the following global descriptors: ionization potential (IP), electron affinity (EA), chemical potential (ECP), chemical softness (S), chemical hardness (η), electrophilicity (ω), and the maximum number of electrons (nMAX). primordia.input.log: Example of PRIMoRDiA log file for the calculation of global and local descriptors. frame_Xresidues.lrd: PRIMoRDiA output with local descriptor per residue obtained with the PRIMoRDiA program for frame “X”. We calculated the following descriptors for analyzing folding/unfolding trajectories: local electron density (Electron Density), local hardness (Hardness B), orbital location index (Fukushima), electrophilicity (Electrophilic), electrophilic attack susceptibility (EAS), nucleophilic attack susceptibility (NAS), and radical attack susceptibility (RAS). Delta_density_scaled_Y.xlsx: Excel file with the difference between local electron density per residue for each frame and the reference frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Delta_hardness_scaled_1FME.xlsx: Excel file with the difference between local hardness per residue for each frame and the reference frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Dual_Y.xlsx: Excel file with local dual descriptor per residue for each frame and protein “Y”. EAS_Y.xlsx: Excel file with local EAS descriptor per residue for each frame and protein “Y”. Electron_Density_Y.xlsx: Excel file with local electron density descriptor per residue for each frame and protein “Y”. Electron_Density_Y_scaled.xlsx: Excel file with local electron density descriptor per residue for each frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Electrophilic_Y.xlsx: Excel file with local electrophilic descriptor per residue for each frame and protein “Y”. Fukushima_Y.xlsx: Excel file with local Fukushima descriptor per residue for each frame and protein “Y”. Hardness_A_Y.xlsx: Excel file with local hardness_A descriptor per residue for each frame and protein “Y”. Hardness_B_Y.xlsx: Excel file with local hardness_B descriptor per residue for each frame and protein “Y”. Hardness_C_Y.xlsx: Excel file with local hardness_C descriptor per residue for each frame and protein “Y”. Hardness_D_Y.xlsx: Excel file with local hardness_D descriptor per residue for each frame and protein “Y”. Multiphilic_Y.xlsx: Excel file with local multiphilic descriptor per residue for each frame and protein “Y”. NAS_Y.xlsx: Excel file with local NAS descriptor per residue for each frame and protein “Y”. RAS_Y.xlsx: Excel file with local RAS descriptor per residue for each frame and protein “Y”. Softness_Y.xlsx: Excel file with local softness descriptor per residue for each frame and protein “Y”. Softness_dual_Y.xlsx: Excel file with local dual softness descriptor per residue for each frame and protein “Y”. hardness_B_scaled_Y.xlsx: Excel file with local hardness_B descriptor per residue for each frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. rmsd_per_residue_Y.xlsx: Excel file with rmsd per residue for each frame and protein “Y”. rmsf_per_residue_Y.xlsx: Excel file with rmsf per residue for each frame and protein “Y”. Descriptions of files in the folder PM7 frame_X.pdb: PDB file for frame “X”. Frame “X” is one of 100 frames retrieved from the folding/unfolding trajectory obtained through the MSMBuilder program. frame_Xresidues.lrd: PRIMoRDiA output with local descriptor per residue obtained with the PRIMoRDiA program for frame “X”. We calculated the following descriptors for analyzing folding/unfolding trajectories: local electron density (Electron Density), local hardness (Hardness B), orbital location index (Fukushima), electrophilicity (Electrophilic), electrophilic attack susceptibility (EAS), nucleophilic attack susceptibility (NAS), and radical attack susceptibility (RAS). frame_X.mop: Example of mopac input file for PM7 single-point calculations for frame X. frame_X.arc: Example of mopac output arc file after PM7 single-point calculations for frame X. input_pri: Example of PRIMoRDiA input used to calculate the global descriptors for each frame belonging to the folding/unfolding path. Input_pri.global: Example of PRIMoRDiA output containing the following global descriptors: ionization potential (IP), electron affinity (EA), chemical potential (ECP), chemical softness (S), chemical hardness (η), electrophilicity (ω), and the maximum number of electrons (nMAX). Input_pri.log: Example of PRIMoRDiA log file for the calculation of global and local descriptors. Delta_density_scaled_Y.xlsx: Excel file with the difference between local electron density per residue for each frame and the reference frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Delta_hardness_scaled_Y.xlsx: Excel file with the difference between local hardness per residue for each frame and the reference frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Electron_Density_Y.xlsx: Excel file with local electron density descriptor per residue for each frame and protein “Y”. Electron_Density_Y_scaled.xlsx: Excel file with local electron density descriptor per residue for each frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program. Hardness_B_Y.xlsx: Excel file with local hardness_B descriptor per residue for each frame and protein “Y”. Hardness_B_scaled_Y.xlsx: Excel file with local hardness_B descriptor per residue for each frame and protein “Y”. These data were normalized and centered at the origin to be able to compare values between proteins. For this, we use the scale function from the R program.