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  1. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 113 14

  2. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 96 24

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 78 19

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    25 10

  5. RBFENN RBFENN Public

    Jupyter Notebook 11 1

  6. FreeEnergyNetworkAnalysis FreeEnergyNetworkAnalysis Public

    Software for automated processing of alchemical free energy calculations

    Python 10 6

Repositories

Showing 10 of 95 repositories
  • EMLE_HFE_SI Public

    Figures and supporting data for "Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations"

    michellab/EMLE_HFE_SI’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Oct 29, 2025
  • fes-ml Public

    Hybrid ML/MM free energy simulations.

    michellab/fes-ml’s past year of commit activity
    Python 5 GPL-3.0 0 1 0 Updated Oct 29, 2025
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 113 GPL-3.0 14 15 1 Updated Oct 21, 2025
  • Stapline Public

    A pipeline for the force field parameterisation and secondary structure analysis of stapled peptides

    michellab/Stapline’s past year of commit activity
    Jupyter Notebook 6 GPL-3.0 1 0 0 Updated Sep 24, 2025
  • MDM2-PFEP Public

    Input files and instructions for reproducing results in the MDM2 alchemical side-chain mutation study

    michellab/MDM2-PFEP’s past year of commit activity
    Jupyter Notebook 0 0 1 0 Updated Sep 15, 2025
  • RBFE-Benchmark Public

    Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies manuscript.

    michellab/RBFE-Benchmark’s past year of commit activity
    Jupyter Notebook 8 1 0 0 Updated Sep 2, 2025
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    michellab/BioSimSpace’s past year of commit activity
    Python 78 GPL-3.0 19 24 (2 issues need help) 0 Updated Sep 1, 2025
  • ABFE_MolecularGlues_Project Public

    Data and scripts for the summer project: "Absolute Binding Free Energy Calculations of Bivalent Molecular Glues"

    michellab/ABFE_MolecularGlues_Project’s past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Aug 1, 2025
  • MDM2-D2O-paper Public

    Conformational ensembles from the MDM2 disorder-to-order mutants study

    michellab/MDM2-D2O-paper’s past year of commit activity
    1 MIT 0 0 0 Updated Jun 29, 2025
  • emle-bespoke Public

    A package for training and patching EMLE models, with routines for fitting LJ parameters.

    michellab/emle-bespoke’s past year of commit activity
    Python 5 GPL-3.0 0 0 0 Updated Jun 19, 2025
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