Date
17
May 2018
Heure
14:00:00
Institut Pasteur, 28 Rue du Docteur Roux, Paris, France
Adresse
Bâtiment: Centre François Jacob
Localisation
2018-05-17 14:00:00
2018-05-17 15:00:00
Europe/Paris
C3BI Seminar : MixMD: Mapping Protein Surfaces to Discover Druggable Allosteric Sites
Research in the Carlson lab focuses broadly on the molecular recognition between ligands and proteins, from the fundamental biophysics of ligand binding to applied inhibitor design. Understanding protein flexibility, allosteric control, and ligand binding […]
Institut Pasteur, 28 Rue du Docteur Roux, Paris, France
Maxime Rotival
maxime.rotival@pasteur.fr
Présentation
Research in the Carlson lab focuses broadly on the molecular recognition between ligands and proteins, from the fundamental biophysics of ligand binding to applied inhibitor design. Understanding protein flexibility, allosteric control, and ligand binding all require dynamic information at the atomic level. The technique that we prefer is molecular dynamics (MD) simulations. Our most recent projects have focused on developing mixed-solvent MD (MixMD), a surface-mapping technique which samples protein motion in a solution of water and organic probe molecules. This technique identifies possible binding hotspots for ligands and protein-protein interactions. It requires many MD simulations, typically 10-20 independent simulations of 20-100ns, to properly sample the possible configurations. This series of MD simulations must be done for each possible probe types. It is a resource intensive method, but it has the promise of identifying previously unknown regulatory sites on proteins. This could significantly increase the number of drug targets available to treat a wide variety of medical disorders
Localisation
Bâtiment: Centre François Jacob
Adresse: Institut Pasteur, 28 Rue du Docteur Roux, Paris, France