Using NMR and molecular dynamics as a microscope for life science. Application to the determination of protein-ligand affinity
Résumé
Molecular interactions are of prime importance to ensure communication within cells. Capturing theses processes requires the use of a method sensitive to both structure and dynamics at an atomic level. As a suitable method, NMR can probe dynamics processes in the liquid state through observables averaged over different time scales. To fill the gap, CPU accelerated molecular dynamics (MD) can provide a valuable piece of information to interpret and decipher NMR data. Through different examples, we will see how NMR, MD and funnel metadynamics(1,2) can help to understand protein-‐ligand interactions and affinity.