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@HITS-MCM

HITS gGmbH – Molecular and Cellular Modeling

Popular repositories

  1. MD-IFP MD-IFP Public

    MD trajectory analysis using protein-ligand Interaction Fingerprints

    Jupyter Notebook 52 19

  2. gromacs-ramd gromacs-ramd Public

    Random Acceleration Molecular Dynamics in GROMACS

    C++ 29 7

  3. RASPDplus RASPDplus Public

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

    Jupyter Notebook 8 3

  4. tauRAMD tauRAMD Public

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

    Jupyter Notebook 8 2

  5. ensembleCOMBINE ensembleCOMBINE Public

    Fortran 1

  6. LigSuperposition LigSuperposition Public

    Python 1 1

Repositories

Showing 6 of 6 repositories
  • gromacs-ramd Public

    Random Acceleration Molecular Dynamics in GROMACS

    C++ 29 LGPL-2.1 7 2 0 Updated Apr 12, 2024
  • MD-IFP Public

    MD trajectory analysis using protein-ligand Interaction Fingerprints

    Jupyter Notebook 52 EUPL-1.2 19 5 1 Updated Feb 14, 2024
  • tauRAMD Public

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

    Jupyter Notebook 8 EUPL-1.2 2 0 0 Updated Mar 8, 2023
  • Python 1 EUPL-1.2 1 0 0 Updated Mar 3, 2021
  • Fortran 1 BSD-3-Clause 0 0 0 Updated Mar 3, 2021
  • RASPDplus Public

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

    Jupyter Notebook 8 EUPL-1.2 3 1 0 Updated Feb 4, 2021

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