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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 148 52

  2. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021 Public

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

    C++ 9 3

  3. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIM Public

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

    6 1

  4. icolos_pmx_paper_2022 icolos_pmx_paper_2022 Public

    5 2

  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

    Jupyter Notebook 3

  6. Sfilter_Cylinder Sfilter_Cylinder Public

    Potassium Channle Selectivity Filter Counting

    Jupyter Notebook 2

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