Assessment of protein-ligand binding sites/modes and protein conformational preferences through FRET experiments and multiscale simulations
Computational Photobiology Lab (CPL)
Carles Curutchet
Özge Ergün
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
Structure-based drug design
Pharmaceutical and biotechnological companies
Technology Readiness Level (1-9): 2
Protection:
N/A
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