Unlocking Scalable Ligand Residence Time Predictions with Koffee Unbinding Kinetics Simulations
Niels Kristian Madsen, Robert M. Ziolek, Daniel Kongsgaard, Christian Flohr Nielsen, Anders Dyhr Norlov, Daniela Dolciami, Joshua R. Sacher, Klaus Michelsen, Michael G. Acker, Nils Anton Berglund, Mikael H. Christensen, Allan Grønlund, Lise Husted, David E.I. Gloriam, Albert J. Kooistra, Nikolaj Thomas Zinner
This paper introduces Koffee Unbinding Kinetics, a method for fast, scalable prediction of ligand-protein residence times to improve drug discovery.
Journal of Chemical Information and Modeling · Aug 18, 2026Peer-reviewedBiophysics