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MM-PBSA

StemSkills Lab > MM-PBSA

How to Calculate Protein-Ligand Binding Free Energy in GROMACS (MM-PBSA Tutorial)

15

Jul

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.

Posted in: Molecular Modeling ,

Tags: Binding Free Energy , Drug Design , gmx_MMPBSA , GROMACS , MM-PBSA , Molecular Dynamics ,

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AlphaFold AutoDock4 AutoDockTools AutoDock Vina Binding Free Energy Binding Site Prediction Bioinformatics Blind Docking CGenFF ColabFold Computational Biology Docking Drug Design Essential Dynamics gmx covar gmx_MMPBSA Grid Box GROMACS Homology Modelling Immunoinformatics LigPlot+ Methods Section MM-PBSA Molecular Docking Molecular Dynamics Molecular Modeling Molecular Therapeutics MSc Thesis pLDDT PLIP Principal Component Analysis PROPKA Protein-Ligand Interactions Protein Structure Protein Structure Prediction Protonation States Reproducibility Research Paper Scientific Writing Search Space Structural Bioinformatics SWISS-MODEL Trajectory Analysis Vaccine Design Virtual Screening

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STEM Skills Lab comprises of a team of scientific experts from diverse backgrounds who have more than a decade of experience in Sequence Bioinformatics, Structural Bioinformatics, Drug Discovery and Designing, Multiscale Modeling of Bio (Chemical) processes, and Modeling of High energy Materials using the state-of-the-art computational techniques.

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Our Recent Articles

How to Calculate Protein-Ligand Binding Free Energy in GROMACS (MM-PBSA Tutorial)

July 15, 2026

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