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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Updated
Nov 4, 2024 - Python
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mmgbsa
Here are 8 public repositories matching this topic...
Computational Chemistry Workflows
middleware
workflow
computational-chemistry
docking
computational-science
scoring-functions
mmgbsa
mmpbsa
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Updated
Jul 19, 2022 - Python
A pipeline to do virtual screening
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Updated
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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Updated
Nov 14, 2023 - Python
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