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  • University of Edinburgh
  • Edinburgh

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Popular repositories Loading

  1. modeling_visualsation_physisc modeling_visualsation_physisc Public

    Python

  2. Classification-of-reaction-species Classification-of-reaction-species Public

    RandomForest and Neural Network classifier models for the QMrxn20 dataset of reactants, products and transition states. The full dataset can be found here: [https://archive.materialscloud.org/recor…

    Jupyter Notebook

  3. ModVis_revision ModVis_revision Public

    Revision for senior honours modelling and visualisation exam

    Jupyter Notebook

  4. NPT_sim NPT_sim Public

    Basic NPT MD simulation pipeline written using OpenMM

    Python

  5. BRD4_DCAF16 BRD4_DCAF16 Public

    A collection of scripts for calculating the binding free energy of the DCAF16-BRD4 protein complex

    Jupyter Notebook

  6. sire sire Public

    Forked from OpenBioSim/sire

    Sire Molecular Simulations Framework

    C++