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  1. Sire Sire Public

    Sire Molecular Simulations Framework

    C++ 93 26

  2. BioSimSpace BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    Python 76 19

  3. a3fe a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    Python 32 4

  4. BioSimSpaceTutorials BioSimSpaceTutorials Public

    25 11

  5. freenrgworkflows freenrgworkflows Public

    Software for automated processing of alchemical free energy calculations

    Python 8 6

  6. bssccpbiosim2022 bssccpbiosim2022 Public

    Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week

    Jupyter Notebook 8 3

Repositories

Showing 10 of 86 repositories
  • 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 0 GPL-3.0 0 0 0 Updated Jul 11, 2024
  • a3fe Public

    Automated Adaptive Absolute alchemical Free Energy calculator

    michellab/a3fe’s past year of commit activity
    Python 32 GPL-3.0 4 1 0 Updated Jul 5, 2024
  • EspalomaFFComparison Public
    michellab/EspalomaFFComparison’s past year of commit activity
    Jupyter Notebook 0 0 1 0 Updated Jun 27, 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 2 GPL-3.0 0 0 0 Updated Jun 20, 2024
  • AMMo Public
    michellab/AMMo’s past year of commit activity
    Python 5 Apache-2.0 1 0 0 Updated May 23, 2024
  • RBFE-Benchmark Public
    michellab/RBFE-Benchmark’s past year of commit activity
    Python 0 0 0 0 Updated May 21, 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
  • BioSimSpace Public

    Code and resources for the EPSRC BioSimSpace project.

    michellab/BioSimSpace’s past year of commit activity
    Python 76 GPL-3.0 19 24 (2 issues need help) 0 Updated Mar 5, 2024
  • MDM2-D2O-paper Public

    Conformational ensembles from the MDM2 disorder-to-order mutants study

    michellab/MDM2-D2O-paper’s past year of commit activity
    1 MIT 0 0 0 Updated Feb 24, 2024
  • BioSimSpaceTutorials Public
    michellab/BioSimSpaceTutorials’s past year of commit activity
    25 11 0 0 Updated Jan 16, 2024
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