Institution:
![Institution](https://x4hpc.cat/custom/themes/100x100/assets/images/logos/ub.png)
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
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
TRL: 2
CRL: 2
BRL: 1
IPRL: 1
TmRL: 2
FRL: 3
Impacted SDGs:
N/A
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