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@wolberlab Molecular Design lab

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    5 repositories

    • 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
      •
      MIT License
      •4•11•2•0•Updated Jul 29, 2025Jul 29, 2025

    • OpenMMDL

      Public
      Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
      Python
      •
      MIT License
      •15•143•20•4•Updated Jun 17, 2025Jun 17, 2025

    • dynophores

      Public
      Dynamic pharmacophore modeling of molecular interactions
      Promela
      •
      MIT License
      •8•35•11•1•Updated Apr 26, 2024Apr 26, 2024

    • europin-website

      Public
      CSS
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Sep 14, 2023Sep 14, 2023

    • pyrod

      Public
      PyRod - Tracing water molecules in molecular dynamics simulations
      python3molecular-dynamics-simulationwaterpharmacophore
      Python
      •
      GNU General Public License v2.0
      •8•47•6•0•Updated Jan 5, 2021Jan 5, 2021