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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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STEM Skills Lab is 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 advanced computational techniques.