BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
Pre-bound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin-BPTI Complex Using Random AccelerationMolecular Dynamics Simulations
Leon Wehrhan, Bettina G. Keller
The paper identifies a pre-bound state in the unbinding pathway of fluorinated BPTI variants using Random Acceleration Molecular Dynamics, showing fluorination stabilizes this state and lowers energy barriers.