FRET characterization of protein ensembles and protein-ligand binding

Structure-based simulation of Förster Fluorescence Resonance Energy Transfer (FRET) properties from Molecular Dynamics (MD) trajectories combined with polarizable QM/MM models for excited states, and then validation of the MD ensembles by comparison of experimental and simulated FRET efficiencies

Validation of MD ensembles with FRET experiments based on the direct comparison of spectroscopic properties, not on the comparison of donor-acceptor distances derived with Förster approximation from the experiments

Structure-based drug design

Pharmaceutical and biotechnological companies