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Molecular Modeling
How to Calculate Protein-Ligand Binding Free Energy in GROMACS (MM-PBSA Tutorial)
Estimate protein-ligand binding free energy from a finished GROMACS trajectory with the free gmx_MMPBSA tool. Follow the step-by-step MM-PBSA workflow now.
DA
Dr. Abdul Rajjak Shaikh
·
9 min read
July 15, 2026
Updated
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