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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 85 10

  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

Repositories

Showing 10 of 90 repositories
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 85 GPL-3.0 10 8 0 Updated Feb 28, 2025
  • polaris-poses-challenge-fegrow-a3fe Public
    Jupyter Notebook 0 0 0 0 Updated Feb 26, 2025
  • AMMo Public
    Python 5 Apache-2.0 1 1 0 Updated Feb 14, 2025
  • CCmetaD Public
    Jupyter Notebook 0 GPL-3.0 0 0 0 Updated Jan 29, 2025
  • RBFE-Benchmark Public
    1 1 0 0 Updated Jan 24, 2025
  • fast_abfe Public
    Jupyter Notebook 0 MIT 1 0 0 Updated Dec 26, 2024
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 79 GPL-3.0 19 24 (2 issues need help) 0 Updated Nov 7, 2024
  • Robust-Equilibration-Detection-Paper Public
    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"

    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

    Jupyter Notebook 1 GPL-3.0 0 0 0 Updated Jul 11, 2024
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