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  1. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 95 26

  2. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 91 11

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 79 19

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    25 10

  5. FreeEnergyNetworkAnalysis FreeEnergyNetworkAnalysis Public

    Software for automated processing of alchemical free energy calculations

    Python 10 6

  6. RBFENN RBFENN Public

    Jupyter Notebook 10

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  • 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
    Python 1 1 0 0 Updated Apr 1, 2025
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 91 GPL-3.0 11 8 1 Updated Mar 31, 2025
  • CCmetaD Public
    michellab/CCmetaD’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 0 0 0 Updated Mar 28, 2025
  • polaris-poses-challenge-fegrow-a3fe Public
    michellab/polaris-poses-challenge-fegrow-a3fe’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 12, 2025
  • AMMo Public
    michellab/AMMo’s past year of commit activity
    Python 7 Apache-2.0 1 0 0 Updated Mar 8, 2025
  • fast_abfe Public
    michellab/fast_abfe’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Dec 26, 2024
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    michellab/BioSimSpace’s past year of commit activity
    Python 79 GPL-3.0 19 24 (2 issues need help) 0 Updated Nov 7, 2024
  • Robust-Equilibration-Detection-Paper Public
    michellab/Robust-Equilibration-Detection-Paper’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Oct 10, 2024
  • Automated-ABFE-Paper Public

    Inputs and code to reproduce the results and analysis from "Automated Adaptive Absolute Binding Free Energy Calculations"

    michellab/Automated-ABFE-Paper’s past year of commit activity
    Jupyter Notebook 3 GPL-3.0 3 0 0 Updated Oct 8, 2024
  • idpabfe Public

    Scripts and datasets associated with alchemical ABFE and MSM ligand binding study to disordered c-Myc

    michellab/idpabfe’s past year of commit activity
    Jupyter Notebook 1 GPL-3.0 0 0 0 Updated Jul 11, 2024
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