To carry out their activities, Research Teams of the Frédéric Joliot Institute for Life Sciences have developed high-profile technological platforms in many areas : biomedical imaging, structural biology, metabolomics, High-Throughput screening, level 3 microbiological safety laboratory...
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A project at the interface between quantum chemistry and molecular dynamics for the study of complex molecular assemblies, led by Michel Masella (Joliot) and Luigi Genovese (IRIG), makes it possible, for applications in biology/health, to take full advantage of the new supercomputers of the Public Procurement of Innovations for High-Performance Computing (PPI4HPC, H2020) project hosted at the Très Grand Centre de Calcul (TGCC) of the CEA-Bruyères-le-Châtel. Highlight from PPI4HPC.
The aim of the project "Advanced protein/protein or protein/ligand binding energy estimator", recently highlighted on the PPI4HPC website and led by Michel Masella (Nuclear Envelope, Telomeres and DNA Repair team, I2BC) and Luigi Genovese (Modelling and Exploration of Materials Laboratory, IRIG) is to make extensive use of a new numerical simulation tool that will allow a better understanding of the microscopic interactions that are responsible for the stability of large molecular assemblies such as antibody/antigen complexes. In this project, which received a Sanofi iTech Award in November 2020, two powerful simulation approaches are coupled : a molecular dynamics approach to exhaustively sample the potential energy surface associated with a molecular complex (POLARIS(MD) code) and a quantum chemistry code (BIGDFT) allowing, thanks to its mathematical formalism based on wavelets, to simulate molecular systems at the scale of several thousand atoms. Such a hybrid molecular dynamics/quantum chemistry approach has been successfully applied to macromolecular systems in biology, notably in the context of the Covid-19 pandemic, allowing to identify the active fragments of a SARS-CoV-2 protein interacting with an inhibitory molecule and to provide the key parameters for their modeling. This work should be the subject of a forthcoming publication (Learn more).Contacts: Michel Masella (email@example.com) – Luigi Genovese (firstname.lastname@example.org)
CEA is a French government-funded technological research organisation in four main areas: low-carbon energies, defense and security, information technologies and health technologies. A prominent player in the European Research Area, it is involved in setting up collaborative projects with many partners around the world.