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@HITS-MCM

HITS gGmbH – Molecular and Cellular Modeling

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  1. MD-IFP MD-IFP Public

    MD trajectory analysis using protein-ligand Interaction Fingerprints

    Jupyter Notebook 66 18

  2. gromacs-ramd gromacs-ramd Public

    Random Acceleration Molecular Dynamics in GROMACS

    C++ 37 7

  3. tauRAMD tauRAMD Public

    Computation of the drug-target relative residence times from RAMD simulations

    Jupyter Notebook 16 3

  4. RASPDplus RASPDplus Public

    Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"

    Jupyter Notebook 8 4

  5. ensembleCOMBINE ensembleCOMBINE Public

    Fortran 1

  6. LigSuperposition LigSuperposition Public

    Python 1 1

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