Chodera lab // Memorial Sloan Kettering Cancer Center

Pinned repositories

  1. pymbar

    Python implementation of the multistate Bennett acceptance ratio (MBAR)

    Python 58 36

  2. ensembler

    Automated omics-scale protein modeling and simulation setup.

    Python 29 13

  3. yank

    An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Python 42 34

  4. assaytools

    Modeling and Bayesian analysis of fluorescence and absorbance assays.

    Python 9 8

  5. software-development

    A primer on software development best practices for computational chemistry

    67 21

  6. openmmtools

    An OpenMM toolkit with test systems, integrators, and alchemical support

    Python 40 20

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