gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
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Oct 10, 2026 - Python
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mmpbsa
Here are 9 public repositories matching this topic...
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
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May 9, 2026 - Python
Computational Chemistry Workflows
middleware workflow computational-chemistry docking computational-science scoring-functions mmgbsa mmpbsa
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Jul 19, 2022 - Python
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
charmm namd gromacs amber ambertools mmgbsa mmpbsa md-simulations energy-calculations gmx-mmpbsa gmx-mmgbsa
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Nov 14, 2023 - Python
Official implementation of article "Including explicitly treated interfacial water molecules improved the free energy calculation for the binding of SARS-CoV-2 spike RBD and antibodies".
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Apr 21, 2023 - Shell
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Nov 14, 2023
Two-stage virtual screening + 100 ns MD identifying nilotinib and alectinib as complementary BRAF V600E repurposing candidates for Langerhans cell histiocytosis
reproducible-research molecular-dynamics computational-biology openmm computational-chemistry drug-repurposing amber virtual-screening lch mmpbsa autodock-vina braf mm-gbsa braf-v600e langerhans-cell-histiocytosis kinase-inhibitor nilotinib alectinib
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Apr 12, 2026 - Python
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