free-energies topic
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free-energies repositories
pymbar
222
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89
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Python implementation of the multistate Bennett acceptance ratio (MBAR)
FreeSolv
94
Stars
53
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Experimental and calculated small molecule hydration free energies
PyDHAMed
19
Stars
7
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Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
GuthrieSolv
30
Stars
9
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Experimental small molecule hydration free energy dataset
ProtoCaller
44
Stars
15
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Full automation of relative protein-ligand binding free energy calculations in GROMACS