Skip to content
@deGrootLab

deGrootLab

Popular repositories Loading

  1. pmx pmx Public

    Forked from dseeliger/pmx

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

    Python 134 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++ 6 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 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

    Python 2

Repositories

Showing 10 of 11 repositories

Top languages

Loading…

Most used topics

Loading…