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    8 repositories

    • tauRAMD

      Public
      Computation of the drug-target relative residence times from RAMD simulations
      Jupyter Notebook
      •
      European Union Public License 1.2
      •3•10•0•0•Updated Aug 29, 2024Aug 29, 2024

    • reweight_residue_secstruct

      Public
      Reweighting of GaMD (Amber)-sampled residue secondary structure propensities of peptides
      Python
      •
      European Union Public License 1.2
      •0•0•0•0•Updated Aug 26, 2024Aug 26, 2024

    • gromacs-ramd

      Public
      Random Acceleration Molecular Dynamics in GROMACS
      C++
      •
      GNU Lesser General Public License v2.1
      •7•32•6•1•Updated Jul 19, 2024Jul 19, 2024

    • bachelor_thesis_jk

      Public
      JavaScript
      •0•0•0•0•Updated Jun 21, 2024Jun 21, 2024

    • MD-IFP

      Public
      MD trajectory analysis using protein-ligand Interaction Fingerprints
      Jupyter Notebook
      •
      European Union Public License 1.2
      •18•62•6•1•Updated Feb 14, 2024Feb 14, 2024

    • LigSuperposition

      Public
      Python
      •
      European Union Public License 1.2
      •1•1•0•0•Updated Mar 3, 2021Mar 3, 2021

    • ensembleCOMBINE

      Public
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Mar 3, 2021Mar 3, 2021

    • RASPDplus

      Public
      Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"
      Jupyter Notebook
      •
      European Union Public License 1.2
      •3•8•1•0•Updated Feb 4, 2021Feb 4, 2021