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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Nov 27, 2024 - Python
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mmgbsa
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Computational Chemistry Workflows
middleware workflow computational-chemistry docking computational-science scoring-functions mmgbsa mmpbsa
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Jul 19, 2022 - Python
A pipeline to do virtual screening
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Oct 4, 2023 - C++
Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
molecular-dynamics molecular-dynamics-simulation drug-discovery drug-repurposing kinase-activity-predictions biotechnology drug-protein-interactions drug-resistance free-energy-perturbation kinases mmgbsa kinase-inhibitors
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Apr 25, 2018
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Nov 14, 2023
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
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