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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 72 11

  2. pyrod pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    Python 46 7

  3. dynophores dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    Promela 32 7

  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 3 3

  5. europin-website europin-website Public

    CSS 2

Repositories

Showing 5 of 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.

    wolberlab/mdpath’s past year of commit activity
    Python 3 MIT 3 3 (3 issues need help) 0 Updated Dec 23, 2024
  • OpenMMDL Public

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

    wolberlab/OpenMMDL’s past year of commit activity
    Python 72 MIT 11 13 4 Updated Dec 16, 2024
  • dynophores Public

    Dynamic pharmacophore modeling of molecular interactions

    wolberlab/dynophores’s past year of commit activity
    Promela 32 MIT 7 10 1 Updated Apr 26, 2024
  • wolberlab/europin-website’s past year of commit activity
    CSS 2 GPL-3.0 0 0 0 Updated Sep 14, 2023
  • pyrod Public

    PyRod - Tracing water molecules in molecular dynamics simulations

    wolberlab/pyrod’s past year of commit activity
    Python 46 GPL-2.0 7 6 0 Updated Jan 5, 2021

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