Supplementary Molecular Dynamics Data for P38BS001133 "Identification of Structural Fragments and Field Point-Based Design of Novel p38α MAPK Inhibitor: Integrating 2D and 3D-QSAR Models with Advanced In-Silico Techniques"

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Supplementary Molecular Dynamics Data
Compound ID: P38BS001133
Title: Identification of Structural Fragments and Field Point-Based Design of Novel p38α MAPK Inhibitor: Integrating 2D and 3D-QSAR Models with Advanced In-Silico Techniques

This dataset includes raw and processed MD simulation data for the compound P38BS001133, selected based on QSAR and docking results.

📁 Folder Contents

- Replica 1, Replica 2, Replica 3
  ▸ 200 ns MD simulation files in triplicate
  ▸ Includes .dcd, .prmtop, .pdb, .inpcrd and configuration files

- Results F
  ▸ Analysis data:
    - RMSD
    - RMSF (Cα atoms at binding site)
    - Radius of Gyration (Rg)
    - PCA (Principal Component Analysis)
    - Protein–Ligand Contacts
    - MMGBSA binding energy (mmgbsa_1133.txt)

🛠 Methods
- Simulation software: Cresset Flare
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🔗 Related Dataset
Main screening and QSAR results available at:
DOI: https://doi.org/10.5281/zenodo.16608915

📌 Citation
If you use this data, please cite both:
- The main screening dataset (https://doi.org/10.5281/zenodo.16608915)
- This MD simulation of P38S001133 (https://doi.org/10.5281/zenodo.16631228)