The input and main output files used for the paper "Nanostructured Hydrotropes Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insights" are separated in the different tar files. Contents: 00_packmol : box built using PACKMOL package for ATP, IL and ATP_IL systems 01_Build_systems : parameters and input files for WAT, ATP, IL and ATP_IL systems 02_Minimization_Equilibration_RT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 300K 03_Minimization_Equilibration_HT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 363.15K 04_HTMD_Cytc_WAT_RT : HTMD input, restarts and output files for Cyt c + WAT system at 300K 05_HTMD_Cytc_ATP_RT : HTMD input, restarts and output files for Cyt c + ATP system at 300K 06_HTMD_Cytc_IL_RT : HTMD input, restarts and output files for Cyt c + IL system at 300K 07_HTMD_Cytc_ATP_IL_RT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 300K 08_HTMD_Cytc_WAT_HT : HTMD input, restarts and output files for Cyt c + WAT system at 363.15K 09_HTMD_Cytc_ATP_HT : HTMD input, restarts and output files for Cyt c + ATP system at 363.15K 10_HTMD_Cytc_IL_HT : HTMD input, restarts and output files for Cyt c + IL system at 363.15K 11_HTMD_Cytc_ATP_IL_HT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 363.15K 12_HTMD_MD_analysis_RT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 300K 13_HTMD_MD_analysis_HT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 363.15K 14_H2O_RT : Radial Distribution Function (RDF) data for simulations in explicit water and in absence of the protein Cyt c Notes: Each folder contains INFO.md with further detailed information on respective types of data.

Article information: https://doi.org/10.1039/D3GC01704D