Master Hands-on Molecular Dynamics Simulation, Protein Stability and Binding Free Energy Analysis for Computational Drug Discovery in 4 weeks through hands-on, project-based online training with DSTC.
This advanced 3‑day hands‑on program introduces practical concepts of molecular dynamics (MD) simulation, protein‑ligand stability analysis, trajectory interpretation, and binding free‑energy calculations for computational drug discovery. Every participant receives a verified e-Certificate and e-Marksheet from the Deep Science & Technology Consortium.
This advanced 3‑day hands‑on program introduces practical concepts of molecular dynamics (MD) simulation, protein‑ligand stability analysis, trajectory interpretation, and binding free‑energy calculations for computational drug discovery.
1. Put biotechnology techniques to work on real datasets and case studies.
2. Produce a reproducible, portfolio-ready project you can cite in a thesis, paper, or job application.
• Master's and senior undergraduate students specializing in biotechnology
• R&D engineers and working professionals applying biotechnology in industry
• Academics and educators building research or teaching capacity in biotechnology
• A portfolio-grade biotechnology deliverable you can defend and extend.
• A verified e-Certificate of competency and e-Marksheet from the Deep Science & Technology Consortium.
Explain limitations of docking and need for MD validation • Prepare protein‑ligand complexes for MD (solvation, ions, minimization) • Run equilibration (NVT/NPT) and production workflows using GROMACS
Interpret RMSD for backbone and ligand to assess stability • Analyze RMSF to pinpoint flexible residues • Evaluate radius of gyration for protein compactness
Quantify hydrogen‑bond persistence and contact stability • Calculate MM/PBSA or MM/GBSA binding free energies • Draft research‑style MD reports using AI‑assisted tools
| Parameter | Requirement |
|---|---|
| Covered Tool / Platform | GROMACS |
| Covered Tool / Platform | CHARMM-GUI |
| Covered Tool / Platform | WebGRO |
| Covered Tool / Platform | MDWeb |
| Covered Tool / Platform | Google Sheets |
| Covered Tool / Platform | Excel |
| Covered Tool / Platform | VMD |
| Covered Tool / Platform | PyMOL |
| Covered Tool / Platform | ChatGPT |
| Covered Tool / Platform | Gemini |
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