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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 122 49

  2. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIM Public

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

    7 1

  3. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021 Public

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

    C++ 5 3

  4. icolos_pmx_paper_2022 icolos_pmx_paper_2022 Public

    4 1

  5. KPerm KPerm Public

    Analysis of permeation cycles in MD simulations of potassium channels

    Python 1

  6. pmx-feedstock pmx-feedstock Public

    A conda-smithy repository for pmx.

    Shell

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