Nano-structured Hydrotrope-Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insight

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.