Selective Allosteric Regulation of Leishmania braziliensis Hsp90 Through a Parasite-Specific NTD–MiD Regulatory Hub: computational dataset

This dataset supports the results presented in the associated publication and contains the raw computational data generated for the analysis of receptor molecular dynamics, SS2-anchored molecular dynamics, and docking/MM-GBSA calculations.

Contents of the dataset

The dataset includes the following files and folders:

1. lbHsp90_receptor-MD/
   Folder containing the production-starting structures, topology files, and molecular dynamics input files for all three replicates of the receptor-MD simulations.
2. lbHsp90_SS2-anchored-MD/
   Folder containing the production-starting structures, topology files, and molecular dynamics input files for all three replicates of the SS2-anchored MD simulations.
3. docking-MMGBSA/
   Folder containing the .maegz files of the docked structures together with the corresponding MM/GBSA calculations.
4. receptor-MD-raw-data.xlsx
   Spreadsheet containing the raw data for root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (RoG), and solvent-accessible surface area (SASA) derived from the receptor-MD simulations.
5. SS2-anchored-MD-raw-data.xlsx
   Spreadsheet containing the raw data for root mean square deviation (RMSD), root mean square fluctuation (RMSF), and radius of gyration (RoG) derived from the SS2-anchored MD simulations.
6. MMGBSA.xlsx
   Spreadsheet containing the MM/GBSA results used for the identification and ranking of potential SS2 binding sites.