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    8 repositories

    • enspara

      Public
      Modeling molecular ensembles with scalable data structures and parallel computing
      pythonclusteringprotein-structuremolecular-dynamicsmarkov-state-modelbiophysicskinetic-modelingmolecular-modeling
      Python
      •
      GNU General Public License v3.0
      •17•36•17•6•Updated Jan 13, 2026Jan 13, 2026

    • diffnets

      Public
      Self-supervised neural nets to understand protein mutations
      Python
      •
      GNU Lesser General Public License v3.0
      •10•39•3•0•Updated Jan 13, 2026Jan 13, 2026

    • KPC-study

      Public
      Data and code related to KPC manuscript.
      Python
      •0•0•0•0•Updated Aug 20, 2025Aug 20, 2025

    • PopShift

      Public
      Python
      •
      GNU General Public License v2.0
      •4•9•2•0•Updated May 17, 2025May 17, 2025

    • fast

      Public
      Python
      •
      GNU Lesser General Public License v2.1
      •10•15•0•2•Updated Jul 26, 2024Jul 26, 2024

    • popshift-ms-data

      Public
      Repository containing data for the initial PopShift manuscript with T4 Lysozyme L99A.
      Apache License 2.0
      •0•2•0•0•Updated Jan 12, 2024Jan 12, 2024

    • blebbistatin-specificity

      Public
      Code and data for blebbistatin specificity manuscript
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 12, 2022Oct 12, 2022

    • time-from-biased-simulations-tools

      Public
      Simple tools for obtaining time from biased molecular dynamics simulations
      Python
      •
      MIT License
      •5•0•0•0•Updated Oct 14, 2021Oct 14, 2021