Pinned Repositories
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
icolos_pmx_paper_2022
KPerm
Analysis of permeation cycles in MD simulations of potassium channels
pka_coupling_2024
data for the paper on resolving pKa of coupled residues, JCC, 2024
pka_prediction_2023
data for https://doi.org/10.1021/acs.jctc.3c00721
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
pmx-feedstock
A conda-smithy repository for pmx.
rel_ddG_MerckDataSet_JCIM
Relative free energy calculation data for the Merck protein-ligand set
deGrootLab's Repositories
deGrootLab/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
deGrootLab/rel_ddG_MerckDataSet_JCIM
Relative free energy calculation data for the Merck protein-ligand set
deGrootLab/abs_dG_paper_ChemScience2021
structures and data for https://doi.org/10.1039/D1SC03472C
deGrootLab/icolos_pmx_paper_2022
deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper
Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity
deGrootLab/KPerm
Analysis of permeation cycles in MD simulations of potassium channels
deGrootLab/Sfilter_Cylinder
Potassium Channle Selectivity Filter Counting
deGrootLab/active_learning_JCTC2022
Fata from the alchemy+ML paper in JCTC 2022
deGrootLab/pka_coupling_2024
data for the paper on resolving pKa of coupled residues, JCC, 2024
deGrootLab/pka_prediction_2023
data for https://doi.org/10.1021/acs.jctc.3c00721
deGrootLab/pmx-feedstock
A conda-smithy repository for pmx.