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@HPQC-LABS @Multiscale-Modelling-of-Complex-Systems

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Popular repositories Loading

  1. Molecular-dyamics-protein-in-water Molecular-dyamics-protein-in-water Public

    A tutorial to run molecular dynamics (protein in water) with Gromacs

    Jupyter Notebook 9 3

  2. Molecular-dynamics-Interaction-plot Molecular-dynamics-Interaction-plot Public

    Two scripts for MD interaction analysis (similar to interaction fraction on desmond).

    Python 9 2

  3. Molecuar-Docking-with-Autodock4 Molecuar-Docking-with-Autodock4 Public

    A basic step-by-step tutorial to run molecular docking.

    Jupyter Notebook 7 1

  4. Virtual-screening-semi-flexible-with-Autodock-vina Virtual-screening-semi-flexible-with-Autodock-vina Public

    This is a bash script to analyse multipe ligands in a semiflexible receptor.

    Shell 4

  5. Download-Multiple-PDBs-from-Protein-Data-Bank Download-Multiple-PDBs-from-Protein-Data-Bank Public

    This is a bash-cript to download multiple PDBs from Protein Data Bank

    Shell 4

  6. Molecular-dynamics-proteina-ligando Molecular-dynamics-proteina-ligando Public

    An step by step procedure to perform molecualr dynamics (protein-ligand complex) with gromcas (MPI GPU)

    Jupyter Notebook 4 1