MnSOD Variants In Silico Dataset for Structural and Molecular Dynamics Analysis

This dataset contains all structural models, molecular dynamics preparation files, and processed analysis outputs used in the study: “In-Silico Structural and Functional Characterization of MnSOD Analogs from Bacillus subtilis.” Contents include: Predicted_Structures/AlphaFold2 v1.5.5 predicted 3D structures for 15 MnSOD mutants. Simulation_Setup/CHARMM-GUI (v3.7) Step 3 system preparation files:.pdb, .crd, .psf, water box, ions, and topology/parameter bundles. MD_Results/Processed RMSD, RMSF, and Radius of Gyration (Rg) data extracted from 100 ns simulations.Values provided as .csv files for all variants. DocumentationA general README describing folder contents, and a Software README listing all tools and versions used. This dataset is provided to support transparency, reproducibility, and reuse of the computational workflow.