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@deGrootLab

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 173 55

  2. GrandFEP GrandFEP Public

    Alchemical Free Energy Calculations with Grand Canonical Ensemble

    Python 12

  3. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021 Public

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

    C++ 9 3

  4. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIM Public

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

    8 1

  5. icolos_pmx_paper_2022 icolos_pmx_paper_2022 Public

    6 2

  6. 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 6 1

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