Computational enzyme design by catalytic motif scaffolding
Markus Braun, Adrian Tripp, Morakot Chakatok, Sigrid Kaltenbrunner, C. Fischer, David B. Stoll, Aleksandar Bijelic, Wael Elaily, Massimo G. Totaro, Melanie Moser, Shlomo Yakir Hoch, Horst Lechner, Federico Rossi, Matteo Aleotti, Mélanie Hall, Gustav Oberdorfer
This paper introduces Riff-Diff, a machine learning and atomistic modeling method for designing enzymes with high catalytic activity and stereoselectivity, demonstrating its effectiveness for two chemical reactions.
Nature · Dec 3, 2025Peer-reviewedBiochemistry