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Molecular Modeling
Protein-Ligand MD Simulation in GROMACS: A Step-by-Step Tutorial for Beginners
Turn a docked pose into a real protein-ligand trajectory in GROMACS. Build the ligand topology, solvate, equilibrate, and run. Start your MD…
DA
Dr. Abdul Rajjak Shaikh
·
12 min read
June 27, 2026
Updated
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