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  1. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 95 26

  2. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 77 19

  3. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 63 7

  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 9

Repositories

Showing 10 of 88 repositories
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 63 GPL-3.0 7 4 1 Updated Nov 19, 2024
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    michellab/BioSimSpace’s past year of commit activity
    Python 77 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 1 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
  • fast_abfe Public
    michellab/fast_abfe’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Oct 7, 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
  • RNA_AFE Public

    RNA AFE analysis for BSc Project

    michellab/RNA_AFE’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 22, 2024
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