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deGrootLab

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  1. pmx pmx Public

    Forked from dseeliger/pmx

    Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

    Python 137 49

  2. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021 Public

    structures and data for https://doi.org/10.1039/D1SC03472C

    C++ 7 3

  3. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIM Public

    Relative free energy calculation data for the Merck protein-ligand set

    7 1

  4. icolos_pmx_paper_2022 icolos_pmx_paper_2022 Public

    5 1

  5. Charge_Scaling_in_Potassium_Channel_Simulations_paper Charge_Scaling_in_Potassium_Channel_Simulations_paper Public

    Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

    Python 3

  6. KPerm KPerm Public

    Analysis of permeation cycles in MD simulations of potassium channels

    Python 2

Repositories

Showing 10 of 11 repositories
  • pmx Public Forked from dseeliger/pmx

    Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

    deGrootLab/pmx’s past year of commit activity
    Python 137 LGPL-3.0 68 21 4 Updated Dec 9, 2024
  • Charge_Scaling_in_Potassium_Channel_Simulations_paper Public

    Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

    deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper’s past year of commit activity
    Python 3 0 0 0 Updated Oct 14, 2024
  • Sfilter_Cylinder Public

    Potassium Channle Selectivity Filter Counting

    deGrootLab/Sfilter_Cylinder’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated Oct 3, 2024
  • pka_coupling_2024 Public

    data for the paper on resolving pKa of coupled residues, JCC, 2024

    deGrootLab/pka_coupling_2024’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 13, 2024
  • pka_prediction_2023 Public

    data for https://doi.org/10.1021/acs.jctc.3c00721

    deGrootLab/pka_prediction_2023’s past year of commit activity
    0 0 0 0 Updated Oct 13, 2023
  • KPerm Public

    Analysis of permeation cycles in MD simulations of potassium channels

    deGrootLab/KPerm’s past year of commit activity
    Python 2 GPL-3.0 0 0 0 Updated Aug 3, 2023
  • abs_dG_paper_ChemScience2021 Public

    structures and data for https://doi.org/10.1039/D1SC03472C

    deGrootLab/abs_dG_paper_ChemScience2021’s past year of commit activity
    C++ 7 3 1 0 Updated Sep 27, 2022
  • active_learning_JCTC2022 Public Forked from zetadin/active_learning_JCTC2022

    Fata from the alchemy+ML paper in JCTC 2022

    deGrootLab/active_learning_JCTC2022’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Sep 22, 2022
  • icolos_pmx_paper_2022 Public
    deGrootLab/icolos_pmx_paper_2022’s past year of commit activity
    5 1 1 0 Updated Sep 14, 2022
  • rel_ddG_MerckDataSet_JCIM Public

    Relative free energy calculation data for the Merck protein-ligand set

    deGrootLab/rel_ddG_MerckDataSet_JCIM’s past year of commit activity
    7 1 1 0 Updated Feb 22, 2022
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