Fwd: Protein–Ligand MD and MM/PBSA Workshop | 3 August 2026

[Virtual Post Bioclues]

---------- Forwarded message ---------
 

Practical GROMACS training in protein-ligand system preparation, trajectory analysis, interaction persistence and MM/PBSA interpretation.

NanoSchool International Virtual Workshop Mentor-Based Hands-On Protein-Ligand MD and MM/PBSA with GROMACS From system preparation and equilibration to trajectory analysis and binding-energy interpretation Build and analyse a validated protein-ligand molecular dynamics workflow using GROMACS, Google Colab, Python and gmx_MMPBSA. Registration Closes August 3, 2026 03:00 PM IST Workshop Schedule August 3-5, 2026 04:00 PM IST | 3 Days What Participants Receive ✓ Live and recorded sessions ✓ Verifiable e-Certificate ✓ Colab notebooks and datasets ✓ Post-workshop query support Curriculum Summary Day 1: System Preparation and Equilibration — Protein-ligand inspection, topology integration, solvation, ion addition, energy minimisation, NVT and NPT equilibration. Day 2: Trajectory and Stability Analysis — Periodic-boundary correction, RMSD, RMSF, radius of gyration, SASA, ligand movement and protein-ligand distance analysis. Day 3: Interaction Persistence and MM/PBSA — Hydrogen-bond occupancy, residue-contact persistence, interaction timelines, energy components and research-ready interpretation. Tools Covered: GROMACS, gmx_MMPBSA, Google Colab, Python, Pandas, Matplotlib, PyMOL, VMD and Py3Dmol. Explore More Enroll Now Nano Science and Technology Consortium (NSTC) Unsubscribe  |  Update preferences