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  1. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 94 26

  2. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 81 9

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 78 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

Repositories

Showing 10 of 89 repositories
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 81 GPL-3.0 9 8 1 Updated Jan 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
  • CCmetaD Public
    michellab/CCmetaD’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 0 0 0 Updated Dec 13, 2024
  • 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 Nov 7, 2024
  • RBFE-Benchmark Public
    michellab/RBFE-Benchmark’s past year of commit activity
    Python 1 1 0 0 Updated Oct 28, 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
  • EspalomaFFComparison Public
    michellab/EspalomaFFComparison’s past year of commit activity
    Jupyter Notebook 0 0 1 0 Updated Jun 27, 2024
  • AMMo Public
    michellab/AMMo’s past year of commit activity
    Python 5 Apache-2.0 1 0 0 Updated May 23, 2024
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