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Communication Dans Un Congrès Année : 2014

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.
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Dates et versions

hal-00958236 , version 1 (12-03-2014)

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  • HAL Id : hal-00958236 , version 1

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Jean-Marc Lancelin, Florence Guillière, Maggy Hologne, Olivier Walker. Using NMR and molecular dynamics as a microscope for life science. Application to the determination of protein-ligand affinity. Rhône-Alpes meeting - Drug screening: From phenotypes to molecular modeling, Feb 2014, Lyon, France. ⟨hal-00958236⟩
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