PROPTIMUS LIVE is a freely available application for the local optimisation of protein structures with constrained α-carbons. It is powered by the GFN-Force-Field, accelerated by a divide-and-conquer RAPHAN approach. The details about the methodology and usage are described in the manual.

How to run

To run PROPTIMUS LIVE locally, you will need to have Python 3.11, Anaconda and toolkit bun installed.

Start the backend by running the commands:

cd proptimus_live/api/proptimus-api
conda env create -f environment.yml  # this step is essential only on the first start
conda activate proptimus-api
flask --app app.routes:application --debug run

Start the frontend by running the commands:

cd proptimus_live/ui/proptimus-ui
bun install  # this step is essential only on the first start
bun run dev

Point your browser to localhost:3000/live.

Running the application in the Docker container

# prepare folder for the results
mkdir calculated_structures

# start containers
docker compose up

# you can access PROPTIMUS Live by your web browser
http://localhost:3000

License

This project is licensed under the MIT License - see the LICENSE file for details.