Supplementary Molecular Dynamics Data for P38BS001030 "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"

Supplementary Molecular Dynamics DataCompound ID: P38BS001030Title: 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 P38BS001030, 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_1030.txt) 🛠 Methods- Simulation software: Cresset Flare 🔗 Related DatasetMain screening and QSAR results available at:DOI: https://doi.org/10.5281/zenodo.16608915 📌 CitationIf you use this data, please cite both:- The main screening dataset (https://doi.org/10.5281/zenodo.16608915)- This MD simulation of P38S001030 (https://doi.org/10.5281/zenodo.16609891)