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  1. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 128 14

  2. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 98 24

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 78 19

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    24 10

  5. RBFENN RBFENN Public

    Jupyter Notebook 13 3

  6. FreeEnergyNetworkAnalysis FreeEnergyNetworkAnalysis Public

    Software for automated processing of alchemical free energy calculations

    Python 12 6

Repositories

Showing 10 of 99 repositories
  • EMLE_LJ_SI Public

    Figures and supporting data for "Atomic Environment Aware Lennard-Jones Parameterization for Electrostatic Embedding ML/MM Simulations""

    michellab/EMLE_LJ_SI's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 11, 2026
  • MolecularGluesBFE Public

    A collection of scripts for calculating ternary complex binding free energies

    michellab/MolecularGluesBFE's past year of commit activity
    Python 1 0 0 0 Updated Sep 7, 2026
  • 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 7 GPL-3.0 2 0 1 Updated Sep 1, 2026
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe's past year of commit activity
    Python 128 GPL-3.0 14 15 2 Updated Jul 28, 2026
  • fes-ml Public

    Hybrid ML/MM free energy simulations.

    michellab/fes-ml's past year of commit activity
    Python 9 GPL-3.0 0 3 2 Updated Jul 10, 2026
  • PyXDM Public

    Python package for calculating XDM (Exchange-hole Dipole Moment) multipole moments using multiple atoms-in-molecules (AIM) partitioning schemes.

    michellab/PyXDM's past year of commit activity
    Python 4 GPL-3.0 2 0 0 Updated Jul 9, 2026
  • CGRP_hydrocarbon_staples Public
    michellab/CGRP_hydrocarbon_staples's past year of commit activity
    Jupyter Notebook 1 GPL-3.0 0 0 0 Updated Mar 6, 2026
  • 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 Dec 3, 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 11 1 0 0 Updated Nov 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 1 1 0 Updated Nov 4, 2025
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