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Pinned

  1. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.2k 639

  2. OpenFreeEnergy/openfe OpenFreeEnergy/openfe Public

    The Open Free Energy toolkit

    Python 105 13

  3. MDRestraintsGenerator MDRestraintsGenerator Public

    Python code for generating Boresch restraints from MD simulations

    Python 14 4

  4. fragment-opt-abfe-benchmark fragment-opt-abfe-benchmark Public

    Benchmark set for absolute binding free energy calculations of fragment optimisations

    Python 1 2

  5. OxCompBio OxCompBio Public

    Forked from bigginlab/OxCompBio

    Materials for the oxford computational biochemistry course including python

    Jupyter Notebook 1

  6. Becksteinlab/propkatraj Becksteinlab/propkatraj Public

    pKa estimates for proteins using an ensemble approach

    Python 24 7