PROPTIMUS

Web platform for the local optimisation of protein structures

Powered by the GFN-Force-Field, accelerated by a divide-and-conquer RAPHAN approach. Free and open to all users.

Available Tools

Real-time constrained α-carbons optimisation of protein structures predicted by AlphaFold2. Submit a UniProt ID and get optimised structures in minutes.

PROPTIMUS PRIME

Per-residue optimisation of protein structures — repair of amino-acid side chains in structures predicted by AlphaFold2. Run locally as a CLI or integrate as a Python library.

PROPTIMUS RAPHAN

Rapid optimisation with constrained α-carbons using a divide-and-conquer approach. Computation time scales linearly with structure size, powered by the GFN-FF force field.