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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 63 19

  2. gromacs-ramd gromacs-ramd Public

    Random Acceleration Molecular Dynamics in GROMACS

    C++ 36 7

  3. tauRAMD tauRAMD Public

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

    Jupyter Notebook 15 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

Repositories

Showing 8 of 8 repositories
  • 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 4 1 0 Updated Jan 14, 2025
  • tauRAMD Public

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

    Jupyter Notebook 15 EUPL-1.2 3 1 0 Updated Aug 29, 2024
  • reweight_residue_secstruct Public

    Reweighting of GaMD (Amber)-sampled residue secondary structure propensities of peptides

    Python 0 EUPL-1.2 0 0 0 Updated Aug 26, 2024
  • gromacs-ramd Public

    Random Acceleration Molecular Dynamics in GROMACS

    C++ 36 LGPL-2.1 7 6 1 Updated Jul 19, 2024
  • JavaScript 0 0 0 0 Updated Jun 21, 2024
  • MD-IFP Public

    MD trajectory analysis using protein-ligand Interaction Fingerprints

    Jupyter Notebook 63 EUPL-1.2 19 6 1 Updated Feb 14, 2024
  • Python 1 EUPL-1.2 1 0 0 Updated Mar 3, 2021
  • Fortran 1 BSD-3-Clause 0 0 0 Updated Mar 3, 2021