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@wolberlab

Molecular Design lab

Molecular Design lab

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  1. OpenMMDL OpenMMDL Public

    Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

    Python 146 15

  2. pyrod pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    Python 50 8

  3. dynophores dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    Promela 35 8

  4. mdpath mdpath Public

    MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.

    Python 12 4

  5. europin-website europin-website Public

    CSS 3

  6. polaris_antiviral_challenge polaris_antiviral_challenge Public

    Data for the Polaris Antiviral Drug Discovery 2025 Challenge

    Jupyter Notebook

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