YRI - Protein Simulation

A step-by-step guide for protein simulations and calculations using the softwares Faunus and Duello.

This project is made for the "Young Researchers' Symposium Life Science" the 24-25 of February, 2025.

How to use the notebooks:

Option 1: Launch Binder and perform all simulations and calculations in an environment online.

• Click on the launch binder button above
• A new tab will open binder, which will start to load the notebook
• Once done you are ready to simulate!

Option 2: Install all dependencies in a conda environment and run the simulations localy on your computer

• Install an Anaconda/Conda/Miniconda or similar on your computer.
• Open your terminal and write:

   conda env create -f environment.yml

  This creates an environment with all packages needed for running the notebooks
• Activate new environment:

  conda activate Protein-sim

• Now you can open the notebooks with either Jupyter Notebook or Jupyter Lab

Any questions? Contant: isabel.vinterbladh@compchem.lu.se