deGrootLab's repositories
pka_coupling_2024
data for the paper on resolving pKa of coupled residues, JCC, 2024
Language:Jupyter Notebook000
pka_prediction_2023
data for https://doi.org/10.1021/acs.jctc.3c00721
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abs_dG_paper_ChemScience2021
structures and data for https://doi.org/10.1039/D1SC03472C
active_learning_JCTC2022
Fata from the alchemy+ML paper in JCTC 2022
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rel_ddG_MerckDataSet_JCIM
Relative free energy calculation data for the Merck protein-ligand set
pmx-feedstock
A conda-smithy repository for pmx.
Language:ShellBSD-3-Clause000