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

Validate atomistic structural models of protein-ligand binding and protein conformational ensembles

Validate structural models by FRET experiments and simulations

Structure-based drug design

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

N/A

Pharmaceutical and biotechnological companies