Thanks to visit codestin.com
Credit goes to github.com

Skip to content
@michellab

michellab

Popular repositories Loading

  1. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 114 14

  2. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 97 24

  3. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 78 19

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    25 10

  5. RBFENN RBFENN Public

    Jupyter Notebook 12 2

  6. FreeEnergyNetworkAnalysis FreeEnergyNetworkAnalysis Public

    Software for automated processing of alchemical free energy calculations

    Python 11 6

Repositories

Showing 10 of 97 repositories
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 114 GPL-3.0 14 16 2 Updated Feb 9, 2026
  • fes-ml Public

    Hybrid ML/MM free energy simulations.

    michellab/fes-ml’s past year of commit activity
    Python 5 GPL-3.0 0 1 0 Updated Jan 14, 2026
  • CGRP_hydrocarbon_staples Public
    michellab/CGRP_hydrocarbon_staples’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 0 0 0 Updated Dec 22, 2025
  • 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 2 GPL-3.0 0 0 0 Updated Dec 4, 2025
  • 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 9 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
  • 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 6 GPL-3.0 1 0 0 Updated Sep 24, 2025
  • 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 Sep 1, 2025
  • ABFE_MolecularGlues_Project Public

    Data and scripts for the summer project: "Absolute Binding Free Energy Calculations of Bivalent Molecular Glues"

    michellab/ABFE_MolecularGlues_Project’s past year of commit activity
    Jupyter Notebook 3 0 0 0 Updated Aug 1, 2025
View all repositories

Most used topics

Loading…