How might a quantum computer be used to understand and quantify molecular recognition? In this new interdisciplinary study we bridge from quantum algorithms via quantum chemistry and machine-learning potentials to biomolecular free-energy calculations to explore this problem doi.org/10.48550/arX...

AlphaFold is amazing but gives you static structures 🧊 In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃 Code: github.com/KULL-Centre/... Colab: github.com/matteo-cagia...