gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

🤖 Plain-English Summary

Molecular mechanics/Poisson-Boltzmann (Generalized-Born) surface area is one of the most popular methods to estimate binding free energies. Multiple illustrating examples can be accessed through gmx_MMPBSA_test, while gmx_MMPBSA_ana provides fast, easy, and efficient access to different graphics plotted from gmx_MMPBSA output files.

🔑 Key Findings

• This method has been proven to balance accuracy and computational efficiency, especially when dealing with large systems.
• As a result of its popularity, several programs have been developed for performing MM/PB(GB)SA calculations within the GROMACS community.
• These programs, however, present several limitations.

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